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37 vues145 pagesUnsteady Numerical Simulations of Transcritical Turbulent Combustion in Liquid Rocket Engines

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Unsteady Numerical Simulations of Transcritical Turbulent Combustion in Liquid Rocket Engines

© All Rights Reserved

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37 vues145 pagesUnsteady Numerical Simulations of Transcritical Turbulent Combustion in Liquid Rocket Engines

© All Rights Reserved

Vous êtes sur la page 1sur 145

Anthony Ruiz

9 Fvrier 2012

transcritique dans les moteurs cryotechniques

(Unsteady Numerical Simulations of Transcritical Turbulent Combustion

in Liquid Rocket Engines)

ED MEGEP : nergtique et transferts

CERFACS

L. Selle - Charg de recherche CNRS

J. Rveillon - Professeur l'Universit de Rouen

P. Chassaing - Professeur mrite l'INPT

D. Saucereau - Ingnieur SNECMA

Contents

1 Introduction 1

1.1 Operating principle of Liquid Rocket Engines . . . . . . . . . . . . . . . . 1

1.2 Combustion in LREs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4

1.2.1 Preliminary Definitions . . . . . . . . . . . . . . . . . . . . . . . . . 4

1.2.2 Experimental studies . . . . . . . . . . . . . . . . . . . . . . . . . . 6

1.2.3 Numerical studies . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13

1.3 Study Plan . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18

2.1 Navier-Stokes Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20

2.1.1 Species diusion flux . . . . . . . . . . . . . . . . . . . . . . . . . . 21

2.1.2 Viscous stress tensor . . . . . . . . . . . . . . . . . . . . . . . . . . 22

2.1.3 Heat flux vector . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22

2.1.4 Transport coecients . . . . . . . . . . . . . . . . . . . . . . . . . . 22

2.2 Filtered Equations for LES . . . . . . . . . . . . . . . . . . . . . . . . . . . 25

2.2.1 The filtered viscous terms . . . . . . . . . . . . . . . . . . . . . . . 26

2.2.2 Subgrid-scale turbulent terms for LES . . . . . . . . . . . . . . . . 26

2.3 Models for the subgrid-stress tensor . . . . . . . . . . . . . . . . . . . . . . 28

2.3.1 Smagorinsky model . . . . . . . . . . . . . . . . . . . . . . . . . . . 28

2.3.2 WALE model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28

2.4 Real-Gas Thermodynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . 28

2.4.1 Generalized Cubic Equation of State . . . . . . . . . . . . . . . . . 29

2.4.2 Primitive to conservative variables . . . . . . . . . . . . . . . . . . 29

2.5 CPU cost . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30

region of Liquid Rocket Engines 33

3.1 Configuration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34

3.1.1 Thermodynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35

3.1.2 Boundary Conditions . . . . . . . . . . . . . . . . . . . . . . . . . . 36

3.1.3 Characteristic Numbers and Reference Scales . . . . . . . . . . . . . 37

3.1.4 Computational Grid . . . . . . . . . . . . . . . . . . . . . . . . . . 38

3.1.5 Numerical Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . 38

3.1.6 Initial conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39

3.1.7 Chemical kinetics . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40

3.2 Cold Flow Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44

3.2.1 Vortex Shedding . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44

3.2.2 Comb-like structures . . . . . . . . . . . . . . . . . . . . . . . . . . 53

3.2.3 Scalar Dissipation Rate and turbulent mixing . . . . . . . . . . . . 54

3.2.4 Mean flow field . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56

4 Contents

3.3 Reacting Flow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63

3.3.1 Flame stabilization . . . . . . . . . . . . . . . . . . . . . . . . . . . 63

3.3.2 Vortex shedding and comb-like structures . . . . . . . . . . . . . . . 64

3.3.3 Combustion Modes . . . . . . . . . . . . . . . . . . . . . . . . . . . 67

3.3.4 Mean flow field . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71

3.3.5 Comparison of numerical results with existing experimental data . . 73

3.4 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75

a Coaxial Injector, with and without Inner Recess 77

4.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77

4.2 Configuration and operating point . . . . . . . . . . . . . . . . . . . . . . . 79

4.2.1 The Mascotte facility . . . . . . . . . . . . . . . . . . . . . . . . . . 79

4.2.2 C60 operating point . . . . . . . . . . . . . . . . . . . . . . . . . . 79

4.2.3 Characteristic numbers and scales . . . . . . . . . . . . . . . . . . . 79

4.3 Numerical setup . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80

4.3.1 Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82

4.3.2 Boundary Conditions . . . . . . . . . . . . . . . . . . . . . . . . . . 84

4.4 Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87

4.4.1 Reference solution without recess . . . . . . . . . . . . . . . . . . . 87

4.4.2 Eects of recess . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98

4.5 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103

A.1 Getting the density from (P,T,Yi ) . . . . . . . . . . . . . . . . . . . . . . . 107

A.1.1 From the EOS to the cubic polynomial . . . . . . . . . . . . . . . . 107

A.1.2 The Cardan method . . . . . . . . . . . . . . . . . . . . . . . . . . 107

Bibliography 113

List of Figures

1.2 Components of a booster. . . . . . . . . . . . . . . . . . . . . . . . . . . . 2

1.3 Operating principle of the Vulcain 2 engine [Snecma 2011]. . . . . . . . . . 3

1.4 Injection plate of the Vulcain 2 LRE, composed of 566 coaxial injectors [As-

trium 2011] . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3

1.5 Heat capacity isocontours computed with the Soave-Redlich-Kwong equa-

tion of state (see Eq. 2.44): white = 103 J/K/kg; black=104 J/K/kg. . . . 5

1.6 Shadowgraphs at successive instants (time between frames is 0.1 ms) of a

transcritical N2 /supercritical He mixing layer [Teshome et al. 2011]. . . . . 8

1.7 Flame shape visualizations using OH , in a coaxial LOx/GH2 injector [Ju-

niper 2001]: (a) instantaneous image, (b) top: time-averaged image; bot-

tom: Abel-transformed image. The pressure is 7 MPa. . . . . . . . . . . . 9

1.8 OH PLIF image of a LOx/GH2 cryogenic flame [Singla et al. 2007]. . . . . 10

1.9 Shadowgraphs of a transcritical H2 /O2 reacting flow at 6 MPa, taken at

successive instants (time between frames is 0.25 ms) [Locke et al. 2010]. . . 10

1.10 Schematic of coaxial jet injector and the near-field mixing layers [Schu-

maker & Driscoll 2009] . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11

1.11 Radial distributions of normalized density at dierent axial locations (T =

300 K, uinj = 15 m/s, Tinj = 120 K, Dinj = 254 m) [Zong & Yang 2006] . 14

1.12 Contours of temperature for the near-field region for (a) supercritical and

(b) transcritical mixing [Oefelein & Yang 1998]. . . . . . . . . . . . . . . . 15

1.13 LES computations of transcritical jet flames: (a) T = 1000 K iso-surface

colored by axial velocity in a reacting transcritical LOx/GH2 flow [Mat-

suyama et al. 2010]. (b) Visualization of a transcritical LOx/GCH4 flame:

(top) direct visualization from experiment [Singla 2005]; (bottom) T =

(T max + T min )/2 isosurface from LES [Schmitt et al. 2010a]. . . . . . . . . 17

1.14 Schematic of a LRE combustion chamber, showing the dierent levels of

study considered in the present thesis work. . . . . . . . . . . . . . . . . . 18

2.1 Transport coecients for O2 at 100 bar, showing the liquid-like to gas-like

transition of thermo-physical properties . a) Dynamic viscosity b) Thermal

conductivity. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23

2.2 Evolution of the Lewis number and normalized heat capacity with temper-

ature. Cp,0 = 1700 J/K/kg. The peak of Cp at the pseudo-boiling point

creates a local minimum in the Lewis number. . . . . . . . . . . . . . . . . 24

2.3 Density of oxygen as a function of temperature, at 10 MPa, computed

with the Peng-Robinson and the Soave-Redlich-Kwong equations of state,

and compared to the NIST database [Lemmon et al. 2009]. The circle at

T = 172 K shows the pseudo-boiling point. . . . . . . . . . . . . . . . . . . 30

6 List of Figures

computational domain . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35

3.2 Probes located in the mixing layer. . . . . . . . . . . . . . . . . . . . . . . 39

3.3 Transverse cut through the initial solution of the cold flow, downstream

the lip. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40

3.4 Temporal evolution of the minimum, mean and maximum pressures in the

computational domain, after instantaneous ignition of the cold flow case. . 41

3.5 Strained diusion flame computed in AVBP: streamlines superimposed on

the temperature field. Thermodynamic conditions correspond to the split-

ter case: hydrogen at 150 K from the top, oxygen at 100 K from the bottom

and ambient pressure is 10 MPa. . . . . . . . . . . . . . . . . . . . . . . . 42

3.6 Comparison of flame structure versus mixture fraction between AVBP and

CANTERA. (a) temperature and (b) HO2 mass fraction. The vertical bar

indicates the stoichiometric mixture fraction. . . . . . . . . . . . . . . . . . 43

3.7 Major species mass fractions as a function of mixture fraction for the non-

premixed counterflow flame configuration (lines) and equilibrium (symbols) 44

3.8 Non-reacting flow: axial velocity field, showing the shear-induced Kelvin-

Helmholtz instability. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45

3.9 Non-reacting flow: oxygen mass fraction field at the H2 corner of the lip,

at successive instants. The time interval between frames is 10 s . . . . . . 46

3.10 Non-reacting flow: O2 mass fraction field, showing the rapid mixing of the

two streams by a large range of vortical structures. . . . . . . . . . . . . . 46

3.11 Non-reacting flow: temporal evolution of the transverse velocity field. The

time interval between two snapshots is conv . . . . . . . . . . . . . . . . . 48

3.12 Non-reacting flow: temporal evolution of the oxygen mass-fraction field.

The time interval between two snapshots is conv . . . . . . . . . . . . . . . 49

3.13 Non-reacting flow: transverse velocity signal analysis. Top) temporal

signal; dominant harmonic (St = 0.14). Bottom) Power Spectrum

Density without spectrum averaging. . . . . . . . . . . . . . . . . . . . . . 50

3.14 Non-reacting flow: eect of the Welch averaging procedure on the spectrum

frequency resolution. Number of windows=2,4,8. . . . . . . . . . . . . . . . 50

3.15 Non-reacting flow: spatial evolution of the transverse velocity spectrum in

the wake of the lip. Eight Welch averaging windows are used. . . . . . . . 51

3.16 Non-reacting flow: power spectrum density of the squared transverse ve-

locity at i=10, j=12. Eight Welch averaging windows are used. . . . . . . . 52

3.17 Non-reacting flow: vorticity field superimposed on the high-density region

(fluid regions with a density that is higher than 0.5 = 0.5 (inj inj

H2 + O2 ) are

painted in black.). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53

3.18 Non-reacting flow: O2 mass fraction, along with a grey isocontour of mid-

density ( = 637 kg.m3 ) and a white isocontour of high scalar dissipation

rate ( = 5 103 s1 ). The dash circle shows a region of low scalar dissipation

rate where mixing has already occurred. . . . . . . . . . . . . . . . . . . . 54

3.19 Non-reacting flow: conditioned average and maximum value of scalar dis-

sipation rate as a function of mixture fraction. . . . . . . . . . . . . . . . . 55

List of Figures 7

3.21 Non-reacting flow: spreading angles , . . . . . . . . . . . . . . . . . . . . 57

3.22 Non-reacting flow: transverse cuts of the density at 4 axial positions be-

tween x=0h and x=6h. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58

3.23 Non-reacting flow: transverse cuts of the RMS axial velocity normalized

by the velocity dierence Us = UHinj2 UOinj2

at x=1h and x=5h. . . . . . . . 58

3.24 Non-reacting flow: transverse cuts of the RMS transverse velocity normal-

ized by the velocity dierence Us = UHinj2 UOinj2

at x=1h and x=5h. . . . . 59

3.25 Instantaneous snapshots of the transverse velocity and the density for the

(a) h100 and (b) h500 meshes. . . . . . . . . . . . . . . . . . . . . . . . . . 60

3.26 Mean profiles, at x = 5h for the h100 and h500 meshes of (a) axial velocity,

(b) transverse velocity and (c) O2 mass fraction . . . . . . . . . . . . . . . 61

3.27 RMS profiles, at x = 5h for the h100 and h500 meshes, of (a) axial velocity,

(b) transverse velocity and (c) O2 mass fraction. . . . . . . . . . . . . . . . 62

3.28 Temperature field with superimposed density gradient (green) and heat-

release (black: max heat release rate of case AVBP_RG (=1013 W/m3 );

grey: 10 % of case AVBP_RG (=1012 W/m3 ). . . . . . . . . . . . . . . . . 63

3.29 Close-up view of the flame stabilization zone behind the splitter. Tempera-

ture field with superimposed iso-contours of density gradient (green=4 107 kg/m4 )

and heat-release rate (grey=1012 W/m3 , black=1013 W/m3 ). . . . . . . . . 64

3.30 The flame/vortex interaction separates the flame into 2 zones, a near-

injector steady diusion flame between O2 and a mixture of H2 and H2 O,

and a turbulent flame developing further downstream. . . . . . . . . . . . . 65

3.31 Comparison of the density fields between a) the non-reacting flow and b)

the reacting flow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66

3.32 Curvature PDF of the median density (0.5 iso-contour for the cold and

reacting flows. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66

3.33 Reacting flow: instantaneous fields of (a) hydrogen (b) oxygen and (c)

water mass fraction, with superimposed stoichiometric mixture fraction

isoline (black). The dash line in (b) shows the location of the 1D cut that

is used in Fig. 3.34. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67

3.34 Cut through a pocket of oxygen diluted with combustion products. The

location of the 1D cut is shown by a dash line in Fig. 3.33(b). . . . . . . . 69

3.35 Flame structure in the mixture fraction space. counterflow diusion

flame at a = 3800 s1 , scatter plot of the present turbulent flame. . . . . 70

3.36 Average density field for the reacting flow. White iso-contour: = 0.9 in O2 . 71

3.37 Average fields for the reacting flow. (a) Temperature. (b) Heat release rate.

Black iso-contour: 0.9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72

3.38 OH mass-fraction fields at four instants. Liquid oxygen and gaseous hy-

drogen are injected below and above the step, respectively. . . . . . . . . . 73

3.39 OH-PLIF images of the flame holding region. Liquid oxygen and gaseous

hydrogen are injected above and below the step, respectively (opposite

arrangement of Fig. 3.38). The OH distribution in the flame edge is shown

on the standard color scale. p = 6.3 MPa (fig. 5 of [Singla et al. 2007]) . . 74

8 List of Figures

transcritical conditions and time averaged heat release rate in the current

simulation (the numerical visualization is upside down to compare with

experimental visualization) . . . . . . . . . . . . . . . . . . . . . . . . . . . 75

4.1 Square combustion chamber with optical access used in the Mascotte facility. 79

4.2 Geometry of the coaxial injectors: a) dimensions and b) recess length. . . . 80

4.3 Cut of the h5 mesh, colored by = V 1/3 , with V the local volume of cells. 81

4.4 Species mass fraction as a function of mixture fraction, in the infinitely fast

chemistry limit (Burke-Schumann solution). . . . . . . . . . . . . . . . . . 83

4.5 Turbulence injection profiles: a) mean axial velocity and b) Root Mean

Square velocity fluctuations. The superscript c refers to the centerline value. 85

4.6 Instantaneous visualization of the reacting flow: a) temperature and b)

axial velocity fields. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87

4.7 Qualitative comparison between instantaneous experimental ((a) and (c))

and numerical ((b) and (d)) visualizations of the reacting flow: (a) OH

emission (b) T = 1500 K iso-surface (c) shadowgraph (d) mixture fraction

between 0 (black) and 1 (white). . . . . . . . . . . . . . . . . . . . . . . . . 89

4.8 Instantaneous a) axial velocity and b) temperature cuts. . . . . . . . . . . 90

4.9 Qualitative comparison between instantaneous experimental ((a) and (c))

and numerical ((b) and (d)) visualizations of the near-injector region of the

reacting flow: (a) OH emission (b) T = 1500 K iso-surface (c) shadow-

graph (d) mixture fraction (black=0; white=1). . . . . . . . . . . . . . . . 91

4.10 Cut of the average velocity magnitude (white = 0 m/s; black = 200 m/s)

with superimposed streamlines in black and density iso-contours in grey

(=100, 500, 1000 kg/m3 ), obtained with the h5 mesh. . . . . . . . . . . . 92

4.11 Time-averaged flame shapes, shown by (a) Abel-transformed OH emis-

sion, (b) mean temperature field with the h5 mesh, (c) mean temperature

field with the h10 mesh (white=80 K; black=3200 K). . . . . . . . . . . . . 94

4.12 Cut of the RMS fluctuations of the axial velocity. . . . . . . . . . . . . . . 95

4.13 NR configuration: comparison between H2 CARS measurements and con-

ditional temperatures T , defined in Eq. 4.11. : CARS measurements

from [Habiballah et al. 2006] and [Zurbach 2006]. (a) positions of the cuts

(b) y = 4 mm, (c) x = 15 mm, (d) x = 50 mm, (e) x = 100 mm. . . . . . . 97

4.14 Instantaneous visualization of the near-injector region in the R configura-

tion: (a) iso-surface of temperature (=1500 K) and (b) mixture fraction

field. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98

4.15 Qualitative comparison for the R configuration, between an instantaneous

(a) experimental shadowgraph and (b) a mixture fraction field between 0

(black) and 1 (white). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99

4.16 Time-averaged results. NR configuration (left) and R configuration (right):

(a) and (b) are experimental shadowgraphs and Abel-transformed OH

emissions, (c) and (d) are mixture fraction fields (black=0; white=1) and

temperature fields (black=1000 K; yellow=3000 K). . . . . . . . . . . . . . 101

List of Figures 9

4.17 (a) Definition and (b) distribution of the integrated consumption rate of

oxygen O2 . (c) Normalized and cumulated consumption rate of oxygen

I O2 /I O2 ,max (defined in Eq. 4.13) . . . . . . . . . . . . . . . . . . . . . . 102

4.18 Axial evolution of (a) the momentum-flux ratio and (b) the velocity ratio. . 103

List of Tables

V and acentric factor ) and Schmidt numbers. . . . . . . . . . . . . . . . 36

3.2 Characteristic flow quantities . . . . . . . . . . . . . . . . . . . . . . . . . 37

3.3 Forward rate coecients in Arrhenius form k = AT n exp (E/RT ) for the

skeletal mechanism. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41

Nomenclature iii

Nomenclature

Roman letters

Cp Specific heat capacity at constant pressure [J/(kg-K)]

Cv Specific heat capacity at constant volume [J/(kg-K)]

CS Constant of the standard Smagorinsky model [-]

Cw Constant of the Wale model [-]

Dk Molecular diusivity of the species k [m2 /s]

es Specific sensible energy [J/kg]

E Total energy [J/kg]

Ea Chemical activation energy [J]

gij Component (i, j) of the velocity gradient tensor [s1 ]

Jk,i Component (i) of the diusive flux vector of the [kg/(m2

species k s)]

J momentum-flux ratio (coaxial jets) [-]

k Turbulent kinetic energy [m2 /s2 ]

ndim Number of spatial dimensions [-]

P Pressure [N/m2 ]

qi Component (i) of the heat flux vector [J/(m2 s)]

R Universal gas constant [J/(mol

K)]

sij Component (i, j) of the velocity deformation ten- [s1 ]

sor

T Temperature [K]

u, ui Velocity vector/ component (i) [m/s]

Vic Component (i) of the correction diusion velocity [m/s]

Vik Component (i) of the diusion velocity of the [m/s]

species k

W Molecular weight [kg/mol]

Yk Mass fraction of the species k [-]

Z Mixture fraction [-]

Greek letters

ij Component (i, j) of the Kronecker delta [-]

h0f,k Formation enthalpy of the species k [J/kg]

k Kolmogorov length scale [m]

Thermal conductivity [J/(m-

K)]

iv Nomenclature

s)]

Kinematic viscosity [m2 /s]

t Turbulent kinematic viscosity [m2 /s]

R Reduced pressure = P/Pc [-]

Equivalence ratio [-]

Density [kg/m3 ]

k Density of the species k [kg/m3 ]

R Reduced temperature = T /Tc [-]

c Characteristic chemical time scale [s]

conv Characteristic convective time scale [s]

ij Component (i, j) of the stress tensor [N/m2 ]

Artificial viscosity sensor [-]

kj Reaction rate of the species k in the reaction j [kg/(m3 s)]

T Heat release [J/(m3 s)]

ac Acentric factor used in real gas EOS []

Non-dimensional numbers

Da Damkhler

Le Lewis

Re Reynolds

Sc Schmidt

Subscripts

Symbol Description

0 Thermodynamic reference state

c Critical point property

k General index of the species

pb Pseudo-boiling point property

Superscripts

Symbol Description

f Filtered quantity

f Density-weighted filtered quantity

Abreviations

Nomenclature v

Acronym Description

DNS Direct Numerical Simulation

EOS Equation Of State

GH2 Gaseous Hydrogen

GOx Gaseous Oxygen

LES Large-Eddy Simulation

LOx Liquid Oxygen

LRE Liquid Rocket Engine

NSCBC Navier-Stokes Characteristic Boundary Condition

PR EOS Peng-Robinson Equation Of State

RANS Reynolds Averaged Navier-Stokes

RMS Root Mean Square

SRK EOS Soave-Redlich Kwong Equation Of State

Nomenclature vii

A Marina,

viii Nomenclature

Acknowledgments/Remerciement

En premier lieu, jaimerais remercier tous les membres du jury: le prsident Sbastien Can-

del et Patrick Chassaing pour avoir partag leur rudition en combustion et turbulence,

les rapporteurs Francis Dupoirieux et Julien Rveillon qui mont permis de prparer la

soutenance grce leurs remarques et questions trs dtailles, Didier Saucereau et Marie

Theron pour lintrt quils ont port mes travaux de thses et pour leurs clairages

sur les enjeux et problmatiques industrielles de R&T en propulsion liquide arospatiale.

Aussi, jaimerais remercier mon employeur, Snecma Vernon du groupe Safran et le CNES,

pour avoir financer mes travaux de recherche pendant trois ans (thse CIFRE). Je tiens

aussi remercier les centres de calculs franais et europens (CINES, IDRIS et PRACE),

pour les allocations dheures de calcul dont mes collaborateurs et moi ont pu bnficier

pour mener bien les simulations massivement parallles dont les rsultats sont prsentes

dans le prsent manuscrit.

Je tiens tout dabord remercier Thierry Poinsot et Bndicte Cuenot pour mavoir

accueilli au sein de lquipe combustion du CERFACS, quils dirigent (avec Laurent Gic-

quel et les autres sniors) avec talent. Je remercie aussi Thierry pour mavoir pouss

prsenter mes rsultats de thse dans des confrences internationales (ce qui ma permis

de rencontrer mon futur employeur !) et pour mavoir accueilli chez lui pendant quelques

jours agrables Portolla Valley. Je remercie aussi Marie Labadens, qui est un pilier

essentiel du bon fonctionnement de lquipe CFD.

Je remercie naturellement lquipe CSG (le trio Grard Dejean, Fabrice Fleury, Isabelle

DAst et lautre ct du couloir Patrick Laporte et Nicolas Monnier) pour leur support

inconditionnel et leurs rponses multiples mes demandes toujours plus farfelues. Je

remercie tout particulirement Sverine Toulouse et Nicole Boutet pour leur sympathie et

pour avoir partag ensemble la passion pour les animaux. Je noublie pas Chantal Nasri,

Michle Campassens et Lydia Otero pour leur amabilit et leur gentillesse naturelles.

Je tiens ensuite remercier tous les sages du CERFACS qui mont form au calcul

hautes performances et la mcanique des fluides numrique. En particulier Thomas

Schmitt, qui est en quelque sorte mon pre spirituel et qui a pris le temps de rpondre

toutes mes questions sur le supercritique et sur AVBPRG lors de mon stage de fin dtudes.

Je remercie aussi tout particulirement Gabriel Staelbach, qui ma normment guid et

aid dans la manipulation et la modification dAVBP, qui ma fait confiance et ma ouvert

les portes des centres de calculs nationaux et europens. Un grand merci Laurent Selle,

qui ma pris en main en deuxime anne en prononant la phrase : jaimerais quon

travaille ensemble. Travailler avec Laurent, qui est trs rigoureux et trs exigeant, ma

permis de me structurer et de mendurcir. Travailler avec Laurent a aussi t une grande

source de satisfaction, je me rappelle encore de son a dchire a !, en voyant mes premiers

rsultats de DNS. Je remercie aussi les autres sniors avec qui jai pu interagir : Olivier

Vermorel, Elonore Riber et Antoine Dauptain. Je remercie ensuite dautres anciens de

lquipe combustion du CERFACS, qui mont apport des clairages: Guilhem Lacaze,

Olivier Cabrit, Matthieu Leyko, Matthieu Boileau, Flix Jaegle, Marta Garcia, Nicolas

Lamarque, Simon Mendez et Florent Duchaine.

Aprs les sages, je remercie les apprentis sorciers, qui ont partag ces trois annes

Nomenclature ix

de thse, avec leurs bons et leurs mauvais moments. Je remercie tout dabord Benedetta

Franzelli, le guru ociel de Cantera, avant que Jean-Philippe Rocchi ne prenne le relais.

Merci vous deux et merci toi Jean-Phi, dtre rest jusqu la dernire minute, la

veille de ma soutenance, pour essayer dclaircir avec moi certains mystres des flammes

de diusion. Je remercie aussi Jorge Amaya, Camilo Silva et Pierre Wolf pour avoir jou

quelques notes de musique (entre autres) avec moi au dbut de la thse. Je remercie

Alexandre Neophytou, pour ses clairages sur les flammes triples et pour son humour so

british, Matthias Kraushaar pour son dvouement sans faille pour organiser des parties

de foot, Ignacio Duran pour les discussions en espagnol, Mario Falese pour sa curiosit

naturelle, Rmy Fransen et Stphane Jaur pour mavoir suivi dans laventure avbpedia,

Patricia Sierra et Victor Granet pour leur aide sur le dpart aux Etats-Unis et Alexandre

Eyssartier qui a d rsoudre la moiti des bugs sur les conditions limites cause de son

lien de parent avec genprofile !

Enfin, je remercie du fond du coeur mes collgues proches, devenu amis. Merci

Gregory Hannebique pour son soutien moral, pour les coups quil a essay de me porter

la boxe franaise, pour ses parcours top niveau (ou un peu plus) et pour son amiti,

du fat mec ! Merci Sebastian Hermeth pour ses bons conseils damis qui permettent

davancer dans la vie et pour ses cours dallemand, jetzt alles klar. Merci Georoy

Chaussonnet pour avoir russi supporter Greg et aussi pour avoir toujours le mot pour

rire. Merci Thomas Pedot, mon partenaire de bureau, qui ma permis davancer dans

la thse et a su me booster quand il fallait. Merci Ignacio Hernandez, alias Nacho (ou

p.....a), pour avoir emmen quotidiennement un parfum de banane dans notre bureau et

pour nous avoir fait dcouvrir la fte Madrid. Merci Jean-Franois Parmentier pour

mavoir redonn le got du fun dans la thse, avec des sujets de discussions totalement

dcousus et merci aussi de mavoir laiss finir ma thse en se limitant 15 minutes de

temps de paroles par jour.

Je remercie aussi mes parents, en particulier ma mre qui a dvou sa vie sa famille

et qui a pass tant dheures mes cts pour maider minstruire pendant mon enfance.

Je remercie aussi mon pre qui ma permis de dvelopper mon originalit (notamment

en rfrence au Loup et lagneau) et qui est source dinspiration pour moi. Cest aussi

grce mes parents formidables et leur ducation que jai pu russir un doctorat.

Je nai pas ralis ce travail de thse tout seul. Jai t port par ma femme, mon

amour, mon me soeur, Marina Beriat-Ruiz, qui ma soutenu contre vents et mares tout

au long de ces trois annes. Elle a su mencourager dans les moments o je ny croyais

plus, couter mes problmes de viscosit artificielle, comprendre ce qutait un maillage

et comprendre que ma passion me poussait passer mes soires et mes week-ends devant

un ordinateur au lieu de passer du temps avec celle que jaime. Le plus dur moments

ont t les derniers mois de rdaction, entremls avec lorganisation dun mariage, dun

dmnagement et dun dpart ltranger. Merci davoir supporter sur tes paules le

poids de mon absence.

Chapter 1

Introduction

Warning: the confidential parts of this thesis work have been removed and this manuscript

does not represent the entirety of the work done by Anthony Ruiz during his PhD.

The aim of a launcher is to safely send hu-

man beings or satellites into space. The eu-

ropean space launcher Ariane 5, depicted

in Fig. 1.1 is dedicated to the launch of

commercial satellites. The thrust that gen-

erates the lift-o and acceleration of the

launcher is produced by two dierent types Satellite(s)

of engine: solid-fuel rockets (or boosters)

and Liquid Rocket Engines (LREs), as

shown in Fig. 1.1. These two dierent

types of engine are complementary: the

boosters generate a very large thrust at Secondary stage

take-o but are depleted rapidly, whereas LRE

the main LRE generates a smaller thrust Oxidiser tank

but for a longer period of time.

Propulsion in boosters and LREs is ob- Boosters

tained through the reaction principle: the

ejection of fluid momentum from the noz-

zle of the engine, generates thrust. In this Fuel tank

system, the combustion chamber plays a

central role, since it converts chemical en-

ergy, stored in the reactants (also called

propellants) into kinetic energy.

Primary stage

Within the boosters, solid reactants are

LRE

arranged in a hollow cylindrical column, as

shown in Fig. 1.2. Combustion takes place

at the inner surface of the cylindrical col- Figure 1.1: The main components of the Ar-

umn, whose volume decreases due to abra- iane 5 european space launcher.

sion until total depletion of reactants. The

operating principle of a booster is fairly

simple, however, complex and coupled phenomena take place within it. For instance,

2 Chapter 1. Introduction

the failure of the space shuttle challenger, which lead to the deaths of its seven crew

members in 1986, was caused by the leakage of hot gases through the rocket casing, due

to abnormal ignition stress. These hot gases caused a structural failure of the adjacent

tank [William P. Rogers 1986]. In order to understand these complex phenomena, fully-

coupled simulation of reacting fluid flow and structure oscillations are now possible. For

instance, see [Richard & Nicoud 2011], among others.

The operating principle and the type of combustion are totally dierent in a LRE.

Fuel and oxidizer are stored in a liquid state, in separate tanks, as shown in Fig. 1.1.

Turbopumps inject these non-premixed reactants into the combustion chamber, where

they mix through molecular diusion and turbulence, and burn, which expands the gas

mixture.

Figure 1.3 shows the operating principle of Vulcain 2 [Snecma 2011]. The torque

required to drive the turbopumps is generated by the flow of combustion products from

the gas generator, which is a small combustion chamber, through turbine blades. A small

amount of this torque is used to inject reactants into the gas generator itself. Finally,

to start the gas generator, a solid combustion starter drives the turbopumps for a few

seconds.

In general, the combustion chamber of a LRE is composed of a large number of coaxial

injectors, arranged on a single plate as shown in Fig. 1.4. This compact arrangement of

multiple flames enables a large delivery of thermal power in a small volume. The thermal

power delivered by Vulcain 2 is 2.5 GW and the volume of the combustion chamber is

20 L. This yields a very large power density of 50 GW/m3 , which is equivalent to the

power of 50 nuclear units in 1 cubic meter.

1.1. Operating principle of Liquid Rocket Engines 3

Gaz generator

Turbopumps

Combustion Chamber

Nozzle

Liquid Hydrogen (LH2)

Combustion products

coaxial

injectors

igniter

Figure 1.4: Injection plate of the Vulcain 2 LRE, composed of 566 coaxial injectors [As-

trium 2011]

4 Chapter 1. Introduction

This thesis work is focused on flame dynamics inside the combustion chambers of LREs

(gas generator and main combustion chamber). The detailed understanding of combustion

physics inside these critical propulsive organs can provide useful guidelines for improving

the design of LREs.

This section reflects the state of the art in the field of combustion, at operating con-

ditions relevant to LREs. There are several reviews on the topic, which are synthesized

and complemented herein. The reader is referred to the following publications for more

details on:

experimental results [Candel et al. 1998,Haidn & Habiballah 2003,Candel et al. 2006,

Oschwald et al. 2006, Habiballah et al. 2006]

theory and modeling of turbulent supercritical mixing [Bellan 2000,Bellan 2006] and

combustion [Oefelein 2006]

1.2.1.1 Supercritical and transcritical injection

In the reservoirs of a launcher, reactants are stored at a very low temperature, typically

100 K for oxygen and 20 K for hydrogen. This gives the reactants a very large density,

which allows to reduce the dimension of the reservoirs and increases the possible payload.

In the combustion chamber, heat release expands the gas mixture and increases its tem-

perature. For instance, the adiabatic flame temperature of a pure H2 /O2 flame at 10 MPa

is Tadiab = 3800 K.

Since the main LRE of a launcher is started at the ground level, the initial pressure

inside the combustion chamber is around 0.1 MPa. After ignition, the pressure rises until

the nominal value is reached, which is approximately equal to 10 MPa.

Thus, the path followed by an O2 fluid parcel from the reservoir to the flame zone in

a LRE at nominal operating conditions is schematically represented by the arrow on the

top Fig. 1.5, which shows the states of matter, as well as isocontours of heat capacity,

in a T-P diagram for pure oxygen. Below the critical pressure (Pc,O2 = 5.04 MPa), the

boiling line (or saturation curve) is the frontier between the liquid and gaseous state.

By extension, at supercritical pressure, the pseudo-boiling line (Tpb ,Ppb ) follows the local

maxima of heat capacity and is thus the solution of the following system:

P > Pc

Cp

= 0 (1.1)

T P

The injection of oxygen inside a LRE is called transcritical because of the crossing of

the pseudo-boiling temperature, which is accompanied with a change of thermophysical

quantities (such as density or diusion coecients) that vary from liquid-like (for T < Tpb )

to gas-like (for T > Tpb ) values.

1.2. Combustion in LREs 5

Transcritical combustion

100

Pseudo Boiling Line

80 Supercritical Fluid

60

P [bar]

40

Liquid Gas

20 Boiling Line

T [K]

Figure 1.5: Heat capacity isocontours computed with the Soave-Redlich-Kwong equation

of state (see Eq. 2.44): white = 103 J/K/kg; black=104 J/K/kg.

For non-premixed combustion, there is a balance between the mass flux of reactants to

the flame front and the burning rates of these reactants. The mass flux of reactants

to the flame front is directly related to species gradients, which determine the intensity

of molecular fluxes. The scalar dissipation rate is a measure of the molecular diusion

intensity and defines the inverse of a fluid time scale:

= 2D|Z|2 (1.2)

where D is the thermal diusivity (m2 /s), and Z is the mixture fraction [Peters 2001].

The mixture fraction is equal to the mass fraction of the H atom for pure H2 /O2

reacting flows [Poinsot & Veynante 2005] and depends on the number of species contained

in the gas mixture. For instance, for the detailed chemical scheme used in Chap. 3, the

mixture fraction reads:

YH 2 YH2 O YH YOH YH2 O2 YHO2

Z = WH 2 +2 + + +2 + (1.3)

WH2 WH2 O WH WOH WH2 O2 WHO2

where Yk and Wk are the mass fraction and the molecular weight of the species k.

The ratio of the flow time tf low and the chemical time tchem is the Damkhler number:

tf low

Da = (1.4)

tchem

A

= (1.5)

6 Chapter 1. Introduction

The mixture ratio E is the ratio of the injected mass flow rate of oxidizer mO and fuel

mF inside a combustion chamber:

mO

E= (1.6)

mF

In a LRE, fuel is generally injected in excess to protect the chamber walls from oxidation,

consequently, the mixture ratio is generally smaller than the stoichiometric mass ratio s:

O WO

s= (1.7)

F WF

where O and F are the stoichiometric coecients of an overall unique reaction [Poinsot

& Veynante 2005]:

F F + O O Products (1.8)

Flame structure at subcritical pressure

Experimental studies of flame patterns in rocket conditions were first conducted at

subcritical pressure, with coaxial injectors feeded with H2 /LOx. The pioneering experi-

mental works of [Herding et al. 1996, Snyder et al. 1997, Herding et al. 1998] have allowed

to determine some key characteristics of cryogenic propellant combustion that are now

well established, using advanced optical diagnostics (OH together with Planar Laser In-

duced Fluorescence (PLIF)). One of the most important feature that has been discovered

is the anchoring of the flame on the injector rim, independently of operating conditions

for H2 /O2 .

The OH technique use the physical principle that the flame emits light that is com-

posed of wavelengths representative of the local gas composition. By sensing the light at

a given wavelength, the location of species involved in chemical kinetics can be revealed

within the flow field. The excited hydroxyl radical OH is a suitable flame indicator since

it is an intermediate species and is thus only present at the flame front, whereas H2 O is

also present in the burnt gases. The OH signal is an integration along the line-of-sight of

the chemiluminiscence and although it provides an overview of the instantaneous reacting

zone inside the flow field, it does not provide a precise view of the flame shape, which is

an important information for the design of engines and for validation purposes.

In the PLIF technique, a laser sheet excites an intermediate species (OH for instance)

that emits light to relax towards an unexcited state. This technique was used at subcritical

pressure in [Snyder et al. 1997] to observe instantaneous flame fronts and study the flame

shape and stabilization in reacting LOx/H2 flows. Because the signal-to-noise ratio is

1.2. Combustion in LREs 7

deteriorated with increasing pressure, the PLIF technique was only used at moderate

pressures (less than 1 MPa) in the 1990s. Thus, the only technique available for the study

of high-pressure reacting flow at that time was OH emission.

A major breakthrough in the experimental study of cryogenic propellant combustion

was made in [Herding et al. 1998], where the Abel transform was first use to retrieve

a cut through a time-averaged OH signal, with the assumption of axi-symmetry. This

technique was then used in experimental studies of high-pressure reacting flows, to pre-

cisely monitor the eects of operating conditions and geometry of injectors on the flame

pattern [Juniper et al. 2000, Singla et al. 2005].

Since nitrogen is an inert species and bears similar characteristics to oxygen (mo-

lar mass and critical point), it has been used as an alternative species for the study

of the characteristics of atomization of jets inside LREs, at subcritical and supercriti-

cal conditions. Most non-reacting experimental results have been obtained at the Air

Force Research Laboratory (AFLR) and the German Aerospace Center (DLR) [Chehroudi

et al. 2002a, Chehroudi & Talley 2001, Chehroudi et al. 2002b, Mayer et al. 1998b, Mayer

& Branan 2004, Branam & Mayer 2003, Mayer & Smith 2004, Mayer et al. 1996, Mayer

et al. 2000,Mayer et al. 2001,Mayer et al. 1998a,Mayer & Tamura 1996,Mayer et al. 2003].

It has been shown that the crossing of either the critical temperature or the critical pres-

sure impacts atomization. At subcritical conditions, because of the joint action of aerody-

namic forces and surface tension, ligaments and droplets are formed at the surface of liquid

jets. At supercritical conditions (either T > Tc and/or P > Pc ), surface tension vanishes

and droplets are absent from the surface of jets. Instead, in the case of a transcritical

injection (see Fig. 1.5), a diusive interface between dense and light fluid develops, where

waves or comb-like structures can form. Figure 1.6 shows a time sequence of a trans-

critical N2 /supercritical He (inert substitute for hydrogen) mixing layer, where traveling

waves are observed in the diuse interface [Teshome et al. 2011]. The luminance of a

shadowgraph is sensitive to gradients of refractive index, which allow to localize interfaces

between jets having dierent densities.

The normalization of the injection temperature and the chamber pressure by the crit-

ical coordinates defines the reduced temperature R and the reduced pressure R

T

R = (1.9)

Tc

P

R = , (1.10)

Pc

and allows to identify the atomization regime.

It is thus expected that during the ignition transient of LRE, the mixing between

oxygen and hydrogen is greatly impacted by the crossing of the critical pressure.

The first experimental results obtained at supercritical pressure, at operating conditions

that are relevant to LREs, have been obtained in [Juniper et al. 2000]. The same advanced

8 Chapter 1. Introduction

GHe

LN2

Figure 1.6: Shadowgraphs at successive instants (time between frames is 0.1 ms) of a

transcritical N2 /supercritical He mixing layer [Teshome et al. 2011].

optical diagnostics (OH and PLIF) that were developed and used at subcritical pressure

have successfully been applied to high-pressure combustion. An instantaneous OH image

is shown in Fig. 1.7(a), a time-averaged OH image and its Abel transform is shown in

the top and the bottom of Fig. 1.7(b), respectively. One can clearly see the progress that

has been made in optical diagnostics using the Abel transform, where highly reacting

zone can be observed at the inner shear layer, in the near-injector region, and where an

opening turbulent flame brush can be observed further downstream.

Other important features of cryogenic propellant combustion were discovered in later

work [Juniper & Candel 2003a], where a stabilization criterion has been devised, which

essentially states that the lip height should be larger than the flame thickness to enable

flame anchoring on the injector rim and overall flame stabilization.

In [Singla et al. 2005], methane was used instead of hydrogen, which have enabled

the identification of a new flame structure under doubly transcritical injection conditions:

two separate flames were observed at the inner and the outer shear layers of a coaxial

1.2. Combustion in LREs 9

Time-averaged

Abel-transformed

(a) (b)

Figure 1.7: Flame shape visualizations using OH , in a coaxial LOx/GH2 injector [Ju-

niper 2001]: (a) instantaneous image, (b) top: time-averaged image; bottom: Abel-

transformed image. The pressure is 7 MPa.

injection.

In comparison with the Abel transform of a time-averaged OH signal, the PLIF pro-

vides an instantaneous visualization of the flame front and enables the study of unsteady

features of combustion, such as moving flame tip at the stabilization point or flame front

wrinkling due to turbulent motions. However, [Singla et al. 2006,Singla et al. 2007] are the

only experimental studies that have successfully used the PLIF technique at supercritical

pressures, in transcritical conditions, as shown in Fig. 1.8. On the latter figure, there is

no signal from the upper flame sheet as most of the light from the laser is absorbed by

the OH distribution on the lower side facing the sheet transmission window.

A close-up view of the near-injector region of PLIF images have shown that transcrit-

ical LOx/GH2 flames are stabilized on the injector rim, which indicates that in this type

of flames, the Damkhler number (see Eq. 1.4) is suciently large to prevent extinction.

More recently, other experimental studies of reacting fluid flows in conditions relevant

to LRE, have been conducted in [Locke et al. 2010], at an unprecedented data acquisition

rate, using shadowgraphy. Since the flame zone is a region with large density gradients

(because of thermal expansion), it can be visualized using shadowgraphy. This has allowed

to observe new features of cryogenic propellant combustion, such as the emission of oxygen

pockets from the inner jet, as shown in Fig. 1.9, which might play an important role on

unsteady heat release and possibly combustion instabilities.

10 Chapter 1. Introduction

Figure 1.8: OH PLIF image of a LOx/GH2 cryogenic flame [Singla et al. 2007].

successive instants (time between frames is 0.25 ms) [Locke et al. 2010].

1.2. Combustion in LREs 11

Figure 1.10, extracted from [Schumaker & Driscoll 2009], shows a schematic of the

near-field mixing layers in a coaxial jet. An inner shear layer is located at the interface

he

h

ri

Figure 1.10: Schematic of coaxial jet injector and the near-field mixing layers [Schumaker

& Driscoll 2009]

between the high-speed outer light jet and the low-speed inner dense jet. The outer shear

layer lies in between the outer hydrogen and the recirculated gases of the combustion

chamber.

An ecient coaxial injector should maximize turbulent mixing of reactants so that the

resulting flame length and temperature stratification of burnt gases is as small as possible.

The Reynolds number compares a convection time c = L/u and a diusion time

d = L2 /:

d

Re =

c

LU

= (1.11)

with the density (kg/m3 ), L a characteristic length scale (m), U a velocity (m/s) and

the dynamic viscosity (Pa.s). For a coaxial injector, a Reynolds number is defined for

each of the inner and outer streams:

O 2 d i Ui

Rei = (1.12)

O 2

H2 he Ue

Reo = (1.13)

H 2

12 Chapter 1. Introduction

where the reference lengths are the inner diameter di (= 2 ri ) and the outer channel

height he . These Reynolds numbers characterize the fluid flow inside the feeding lines,

immediately upstream of the injection plane. Because of the high injection velocities inside

a LRE, the Reynolds number is large, typically above 105 , which ensures the jets issuing

from the coaxial injector rapidly transition towards turbulence. Thus, in the context of

LREs, the Reynolds number is generally not an influential parameter.

Experimental studies [Snyder et al. 1997, Lasheras et al. 1998, Favre-Marinet & Ca-

mano Schettini 2001] have identified the density ratio R and the momentum-flux ratio J

as the two numbers influencing mixing eciency in coaxial configurations:

O2

R = (1.14)

H 2

H2 UH2 2

J = . (1.15)

O2 UO2 2

uH 2

Ru = , (1.16)

u O2

(1.17)

and can be deduced from the density and momentum-flux ratio: Ru = J R . [Favre-

Marinet & Camano Schettini 2001] have determined that the potential core length is

proportional to J 1/2 for variable-density non-reacting jets, over a very wide range of

values (0.1 < J < 50), spanning typical values in LRE (1-20).

The geometry of the coaxial injector also influences combustion eciency. In partic-

ular, it has been shown in [Juniper et al. 2000, Juniper & Candel 2003b] that recessing

the inner LOx tube from the outer H2 tube increases combustion eciency. This point is

treated in more details in Chap. 4.

1.2. Combustion in LREs 13

Temporal mixing layers

The pioneering work of [Bellan 2000, Okongo & Bellan 2002b, Bellan 2006] relied on

Direct Numerical Simulations (DNSs) of temporal non-reacting mixing layers to study

the impact of real-gas thermodynamics on the characteristics of turbulent mixing. These

studies also constituted databases that were used a priori and a posteriori to determine

the validity of closure terms for Large Eddy Simulation (LES). These studies lead to the

following major findings:

shear-induced instability at the interface between a dense and a light fluid give

rise to larger velocity fluctuations in the light fluid than in the dense fluid and the

density gradient redistributes turbulent kinetic energy from the perpendicular to

the parallel direction of the interface [Okongo & Bellan 2002b]

related to the filtering of pressure, requires closure in the LES framework [Bel-

lan 2006].

Recently, [Foster 2009, Foster & Miller 2011] have studied a temporal reacting mixing

layer between H2 and O2 , at a large Reynolds number, and extended the a priori analysis

of subgrid-scale turbulent fluxes to reacting conditions. However, these studies have not

yet determined an adequate closure of subgrid-scale terms that could be used in LES

simulations of realistic configurations.

Round jets

Several numerical studies attempted to predict the dierence in turbulent mixing in-

duced by the crossing of the critical pressure or the critical temperature.

In [Zong et al. 2004,Zong & Yang 2006], the eect of chamber pressure on supercritical

turbulent mixing was investigated with LESs of the round jet experiments conducted with

N2 in [Chehroudi et al. 2002a]. An increase in the ambient pressure results was shown

to provoke an earlier transition of the jet into the self-similar regime, because of reduced

density stratification. Figure 1.11 shows radial distributions of normalized density at

various axial locations, showing the existence of a self-similar region in supercritical jets.

In [Schmitt et al. 2010b], the eect of injection temperature on supercritical turbulent mix-

ing was investigated with LESs of the round jet experiments conducted with N2 in [Mayer

et al. 2003]. The comparison between the mean axial density profiles obtained in the

numerical simulation and the experimental measurements showed good agreement. The

increase of the injection temperature above the pseudo-boiling temperature (see Eq. 1.1),

lead to an early transition of the jet into the self-similar regime.

RANS simulations of the cryogenic round jet experiments were also conducted in

[Mayer et al. 2003, Kim et al. 2010], and were able to qualitatively reproduce the mean

density profiles from the experiment.

14 Chapter 1. Introduction

300 K, uinj = 15 m/s, Tinj = 120 K, Dinj = 254 m) [Zong & Yang 2006]

1.2. Combustion in LREs 15

To the authors knowledge, [Oefelein & Yang 1998] is the first numerical work that

focused on the stabilization point of a cryogenic LOx/GH2 flame. In these numerical

simulations, the flames were stabilized at the injector rim for supercritical and trans-

critical mixing, as shown in Fig. 1.12. The stabilizing eect of the transcritical density

gradient was evidenced from these simulations, as visually observed when comparing the

transcritical and the supercritical flame shapes in Figs. 1.12(a) and 1.12(b), respectively.

The stabilization of the flame tip at the injector rim has later been confirmed in other

experimental [Juniper et al. 2000, Singla et al. 2007] and numerical studies [Juniper &

Candel 2003a].

(a) (b)

Figure 1.12: Contours of temperature for the near-field region for (a) supercritical and

(b) transcritical mixing [Oefelein & Yang 1998].

In [Zong & Yang 2007] the study of the near-field region of a coaxial injector fed-in

with transcritical LOx/GCH4 , in the same configuration as in [Singla et al. 2007], also

showed a flame stabilized at the injector rim.

Laminar counterflow diusion flames have been studied in the literature, to scrutinize

the transcritical chemical structure of LOx/GH2 and LOx/GCH4 flames.

In [Juniper et al. 2003], the study of a diusion flame developing between gaseous

hydrogen and liquid oxygen at atmospheric pressure, showed that the flame structure

bears similar characteristics as a flame located in between gaseous reactants. It was also

shown that the extinction strain rate is large for LOx/GH2 (larger than 5 105 s1 ), and

increases with pressure.

In [Pons et al. 2008] and [Ribert et al. 2008], it was shown for LOx/GH2 and

LOx/GCH4 that the heat release rate per unit flame surface increases with the square

root of strain rate and pressure, while the extinction strain rate evolve quasi-linearly with

pressure. These studies also showed that a transcritical flame structure is very similar to

a supercritical flame structure.

16 Chapter 1. Introduction

In the previous studies, the chemical reaction rates were assumed to bear a standard

Arrhenius form. In [Giovangigli et al. 2011], real-gas thermodynamics derivations were

used to compute chemical production rates from chemical potentials. It was found that

the non-ideal chemical production rates may have an important influence at very high

pressure (typically above 20 MPa).

Only a few numerical studies have used LES as a tool for detailed understanding of

flame dynamics inside LREs. For instance, [Masquelet et al. 2009] led a 2D-axisymmetric

simulation of a multiple-injector combustor, and focused on wall heat flux induced by

combustion. Transcritical LESs of coaxial injectors were conducted in [Schmitt et al. 2009,

Schmitt et al. 2010a] and [Matsuyama et al. 2006,Matsuyama et al. 2010], where the flow

complexity was captured with great precision and good agreement with experimental

data, as shown in Fig. 1.13.

1.2. Combustion in LREs 17

(a)

(b)

Figure 1.13: LES computations of transcritical jet flames: (a) T = 1000 K iso-surface

colored by axial velocity in a reacting transcritical LOx/GH2 flow [Matsuyama et al. 2010].

(b) Visualization of a transcritical LOx/GCH4 flame: (top) direct visualization from

experiment [Singla 2005]; (bottom) T = (T max + T min )/2 isosurface from LES [Schmitt

et al. 2010a].

18 Chapter 1. Introduction

The objective of the present thesis work is to study the characteristics of reacting flows at

operating conditions and in configurations relevant to LREs, with high-fidelity unsteady

numerical simulations. Figure 1.14 shows a schematic view of the combustion chamber of

a LRE, and the dierent study levels considered herein.

1 - Near-injector region

1

2 - Single injector

3 - Multiple injectors

2

3

Figure 1.14: Schematic of a LRE combustion chamber, showing the dierent levels of

study considered in the present thesis work.

1 - Near-injector region

In Chap. 3, the stabilization region of a transcritical LOx/GH2 flame is simulated with

Direct Numerical Simulation with an unprecedented spatial resolution. The non-reacting

and reacting flow characteristics are compared, and information is provided on the flame

stabilization mechanism and on the turbulent flame structure in LREs.

2 - Single injector

In Chap. 4, a transcritical LOx/GH2 jet flame stabilized at the rim of a coaxial injec-

tor, is simulated with LES. The numerical results provide a detailed view of the turbulent

mixing process in such a configuration. Then, an important design parameter (the in-

ner recess length of the oxygen tube) is varied and the eects of this parameter on the

flame dynamics is investigated. Numerical results are compared with experimental and

theoretical results for validation.

3 - Multiple Injectors

A preliminary LES result of a multiple-injector combustor is shown in Chap. 5. The final

aim of such configurations is to understand how multiple flames interact under smooth

operating conditions or under transverse acoustic waves, as often encountered prior to

combustion instability in LREs.

Chapter 2

Governing Equations, Thermodynamics

and Numerics

Contents

2.1 Navier-Stokes Equations . . . . . . . . . . . . . . . . . . . . . . . . 20

2.1.1 Species diusion flux . . . . . . . . . . . . . . . . . . . . . . . . . . . 21

2.1.2 Viscous stress tensor . . . . . . . . . . . . . . . . . . . . . . . . . . . 22

2.1.3 Heat flux vector . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22

2.1.4 Transport coecients . . . . . . . . . . . . . . . . . . . . . . . . . . 22

2.2 Filtered Equations for LES . . . . . . . . . . . . . . . . . . . . . . . 25

2.2.1 The filtered viscous terms . . . . . . . . . . . . . . . . . . . . . . . . 26

2.2.2 Subgrid-scale turbulent terms for LES . . . . . . . . . . . . . . . . . 26

2.3 Models for the subgrid-stress tensor . . . . . . . . . . . . . . . . . 28

2.3.1 Smagorinsky model . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28

2.3.2 WALE model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28

2.4 Real-Gas Thermodynamics . . . . . . . . . . . . . . . . . . . . . . . 28

2.4.1 Generalized Cubic Equation of State . . . . . . . . . . . . . . . . . . 29

2.4.2 Primitive to conservative variables . . . . . . . . . . . . . . . . . . . 29

2.5 CPU cost . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30

This chapter presents the conservation equations implemented in the AVBP numerical

solver (used in later DNS and LES studies (Sec. 3 to Sec. 5)).

The AVBP solver is co-developed by CERFACS and IFP Energies Nouvelles. It uses

unstructured meshes and finite-volume and finite-element high-order schemes to discretize

the direct and filtered Navier-Stokes equations in complex geometries for combustion and

aerodynamics.

AVBP has been used in many dierent applications, ranging from gas turbines [Selle

et al. 2004, Roux et al. 2005, Wolf et al. 2009] and piston engines [Vermorel et al. 2009,

Enaux et al. 2011], to scramjets [Roux et al. 2010]. An overview of the solver properties

and some recent industrial applications of AVBP is presented in [Gourdain et al. 2009a,

Gourdain et al. 2009b].

The description of numerical schemes in the unstructured framework is omitted and

may be found in the handbook of the AVBP solver [AVBP 2011] or in previous thesis

20 Chapter 2. Governing Equations, Thermodynamics and Numerics

manuscripts from CERFACS. See [Lamarque 2007, Jaegle 2009, Senoner 2010], among

others.

Throughout this document, it is assumed that the conservation equations for a super-

critical fluid flow are similar to a perfect-gas variable-density fluid. The only dierence

between the two is that they are coupled to dierent equations of state. This single-phase

formulation assumes that surface tension is negligible in front of aerodynamic forces (infi-

nite Weber number), which appears to be an overall-correct approximation in the light of

experimental studies of cryogenic flows (see Sec. 1.2.2). However, the fundamental studies

of [Giovangigli et al. 2011] have shown that even at supercritical pressures, a fluid mixture

can be unstable and phase change can still occur in certain cases. There are thus various

levels of accuracy in the description of supercritical flows and in a simplified approach,

it is assumed here that the supercritical fluid mixture is always stable so that no phase

change occur.

Throughout this part, the index notation (Einsteins rule of summation) is adopted for

the description of the governing equations. Note however that index k is reserved to refer

to the k th species and will not follow the summation rule unless specifically mentioned or

implied by the sign.

The set of conservation equations describing the evolution of a compressible flow with

chemical reactions reads:

u i

+ ( ui uj ) = [P ij ij ] (2.1)

t xj xj

E

+ ( E uj ) = [ui (P ij ij ) + qj ] + T (2.2)

t xj xj

k

+ (k uj ) = [Jj,k ] + k . (2.3)

t xj xj

In equations 2.1 to 2.3, which respectively correspond to the conservation laws for

momentum, total energy and species, the following symbols (, ui , E, k ) denote the

density, the velocity vector, the total energy per unit mass (E = ec + e, with e the sensible

energy) and the density of the chemical species k: k = Yk for k = 1 to N (where N is

the total number of species); Yk being the mass fraction of the k th species. P denotes the

pressure (see Eq. 2.4.1), ij the stress tensor (see Eq. 2.12), qj the heat flux vector (see

Eq. 2.14) and Jj,k the vector of the diusive flux of species k (see Eq. 2.11). The source

term in the species transport equations (k in Eq. 2.3) comes from the consumption or

production of species by chemical reations. The source term in the total energy equation

(T in Eq. 2.2) is the heat release rate, which comes from sensible enthalpy variation

associated to species source terms:

N

T = (k h0f,k ) (2.4)

k=1

2.1. Navier-Stokes Equations 21

The fluxes of the Navier-Stokes equations can be split into two parts:

Inviscid fluxes:

ui uj + P ij

(E + P ij ) uj (2.5)

k u j

Viscous fluxes:

ij

(ui ij ) + qj (2.6)

Jj,k

In multi-species flows the total mass conservation implies that:

N

Yk Vik = 0 (2.7)

k=1

where Vik are the components in directions (i=1,2,3) of the diusion velocity of species k.

They are often expressed as a function of the species molar concentration gradients using

the Hirschfelder-Curtis approximation:

Xk

Xk Vik = Dk , (2.8)

xi

where Xk is the molar fraction of species k: Xk = Yk W/Wk . In terms of mass fraction,

the approximation 2.8 may be expressed as:

Wk Xk

Yk Vik = Dk (2.9)

W xi

Summing Eq. 2.9 over all ks shows that the approximation 2.9 does not necessarily

comply with equation 2.7 that expresses mass conservation. In order to achieve this, a

correction diusion velocity V c is added to the diusion velocity Vik to ensure global mass

conservation [Poinsot & Veynante 2005]:

N

Wk Xk

Vic = Dk (2.10)

k=1

W xi

and computing the diusive species flux for each species k as:

Wk Xk

Ji,k = Dk Yk V ic

(2.11)

W xi

Here, Dk are the diusion coecients for each species k in the mixture (see section

2.1.4). Using equation Eq. 2.11 to determine the diusive species flux implicitly verifies

Eq. 2.7.

22 Chapter 2. Governing Equations, Thermodynamics and Numerics

The stress tensor ij is given by:

1

ij = 2 Sij ij Sll (2.12)

3

where Sij is the rate of strain tensor and is the dynamic viscosity (see section 2.1.4).

1 ui uj

Sij = + (2.13)

2 xj xi

For multi-species flows, an additional heat flux term appears in the diusive heat flux.

This term is due to heat transport by species diusion. The total heat flux vector then

takes the form:

N

N

T Wk Xk T

qi = Dk c

Yk Vi hk = + Ji,k hk(2.14)

x W x x

i k=1

i

i

k=1

Heat conduction Heat flux through species diusion

where is the heat conduction coecient of the mixture (see section 2.1.4) and hk the

partial-mass enthalpy of the species k [Meng & Yang 2003].

Dufour terms in Eq. 2.14 and Soret terms in Eq. 2.11 have been neglected, because

they are thought to be second-order terms for the type of flow investigated here (in a

DNS of reacting H2 /O2 , [Oefelein 2006] showed they were negligible in front of the other

terms), which would add an unnecessary level of complexity.

In CFD codes for perfect-gas multi-species flows the molecular viscosity is often assumed

to be independent of the gas composition and close to that of air. In that case, a simple

power law can approximate the temperature dependency of a gas mixture viscosity.

b

T

= c1 (2.15)

Tref

with b typically ranging between 0.5 and 1.0. For example b = 0.76 for air.

For transcritical combustion, it is not possible to describe the liquid-like viscosity

and the gas-like viscosity with the same expression. Instead, the Chung model is used to

compute dynamic viscosity as a function of T and k [Chung et al. 1984,Chung et al. 1988].

The dynamic viscosity decreases with temperature in a liquid and increases with tem-

perature in a gas. This is illustrated by the evolution of dynamic viscosity and thermal

conductivity with temperature at 10 MPa for pure oxygen, as shown in Fig. 2.1. In this

figure, the transport coecients for heat and momentum are computed with the method

2.1. Navier-Stokes Equations 23

4

2 x 10

SRK

[Pa.s] NIST

0

0 500 1000 1500 2000 2500 3000

T [K]

(a)

0.2

0.15

[W/m/K]

SRK

0.1

NIST

0.05

0

0 500 1000 1500 2000 2500 3000

T [K]

(b)

Figure 2.1: Transport coecients for O2 at 100 bar, showing the liquid-like to gas-like

transition of thermo-physical properties . a) Dynamic viscosity b) Thermal conductivity.

presented in [Chung et al. 1984,Chung et al. 1988] which compares favorably to the NIST

database [Lemmon et al. 2009].

The computation of the species diusion coecients Dk is a specific issue. These

coecients should be expressed as a function of the binary coecients Dij obtained from

kinetic theory [Hirschfelder et al. 1954]. The mixture diusion coecient for species k,

Dk , is computed as [Bird et al. 1960]:

1 Yk

Dk = N (2.16)

j=k Xj /Djk

The Dij are functions of collision integrals and thermodynamic variables. In addition

to the fact that computing the full diusion matrix appears to be prohibitively expensive

in a multidimensional unsteady CFD computation, there is a lack of experimental data to

validate these diusion coecients. Therefore, a simplified approximation is used for Dk .

The Schmidt numbers Sc,k of the species are supposed to be constant so that the binary

diusion coecient for each species is computed as:

Dk = (2.17)

Sc,k

24 Chapter 2. Governing Equations, Thermodynamics and Numerics

This is a strong simplification of the diusion coecients since it is well-known that the

Schmidt numbers are not constant in a transcritical flame and can vary within several

orders of magnitude between a liquid-like and a gas-like fluid [Oefelein 2006]. Models exist

to qualitatively take into account this variation [Hirschfelder et al. 1954, Bird et al. 1960,

Takahashi 1974], although no experimental data is available to validate them. However,

the eects of the constant-Schmidt simplification on the flame structure is actually very

small, as shown later on in Fig. 3.6, and thus appears to be reasonable for the present

studies of combustion.

The diusion coecients of heat (Dth = /Cp ) and momentum ( = /) are sub-

mitted to large variations within the flow field, which have to be taken into account.

Due to the peak of Cp at the pseudo-boiling point, heat diusivity is lower than species

diusivity, as shown in Fig. 2.2. The Lewis numbers (Lek = Dth /Dk ) are below one, and

species gradients are likely to be smaller than temperature gradients in a transcritical

mixing layer.

2 Le

C /C

p p,0

1.5

0.5

0

0 100 200 300 400 500 600 700 800 900 1000

T [K]

Figure 2.2: Evolution of the Lewis number and normalized heat capacity with temper-

ature. Cp,0 = 1700 J/K/kg. The peak of Cp at the pseudo-boiling point creates a local

minimum in the Lewis number.

2.2. Filtered Equations for LES 25

The idea of Large-Eddy Simulation (LES) is to solve the filtered Navier-Stokes equation,

modeling the small scales of turbulence, which are assumed to have a mere dissipation

role of the turbulent kinetic energy. The derivation of the LES equations starts with the

introduction of filtered quantities.

The filtered quantity f is resolved in the numerical simulation whereas the subgrid-

scales f = f f are modeled. For variable density , a mass-weighted Favre filtering of

f is introduced such as:

f = f (2.18)

The conservation equations for LES are obtained by filtering the instantaneous equa-

tions 2.1, 2.2 and 2.3:

ui

+ ( ui uj ) = [P ij ij ij t ] (2.19)

t xj xj

E

+ uj ) = [ui (P ij ij ) + qj + qj t ] + T

( E (2.20)

t xj xj

Yk t

+ ( Yk uj ) = [Jj,k + Jj,k ] + k (2.21)

t xj xj

In equations 2.19, 2.20 and 2.21, there are now four types of terms to be distinguished:

inviscid fluxes, viscous fluxes, source terms and subgrid-scale terms.

In this section, the subgrid-scale models for heat, mass and momentum fluxes are

assumed to bear the same form as in the perfect-gas case.

Inviscid fluxes:

These terms are equivalent to the unfiltered equations except that they now contain

filtered quantities:

ui uj + P ij

E uj + P uj ij (2.22)

k uj

Viscous fluxes:

The viscous terms take the form:

ij

(ui ij ) + qj (2.23)

Jj,k

Filtering the balance equations leads to unclosed quantities, which need to be modeled,

as presented in Sec. 2.2.2.

26 Chapter 2. Governing Equations, Thermodynamics and Numerics

The subgrid-scale fluxes are:

ij t

qj t (2.24)

t

Jj,k

The laminar filtered stress tensor ij is given by the following relations (see [Poinsot &

Veynante 2005]):

ij = 2(Sij 13 ij Sll ),

(2.25)

2(Sij 13 ij Sll ),

and

1

ui uj

Sij = ( + ), (2.26)

2 xj xi

Wk Xk c

Ji,k = Dk W xi Yk Vi

(2.27)

Dk W

k Xk

k Vi c ,

Y

W xi

where higher order correlations between the dierent variables of the expression are as-

sumed negligible.

The filtered heat flux is :

T

qi = x + Nk=1 Ji,k hk

i

(2.28)

T + N J h

xi k=1 i,k k

These forms assume that the spatial variations of molecular diusion fluxes are negli-

gible and can be modeled through simple gradient assumptions.

As highlighted above, filtering the transport equations yields a closure problem, which

requires modeling of the Subgrid-Scale (SGS) turbulent fluxes (see Eq. 2.2).

The Reynolds tensor is :

ij t = (u

i uj u

i u

j ) (2.29)

1

ij = 2 t Sij ij Sll ,

t

(2.30)

3

2.2. Filtered Equations for LES 27

which relates the SGS stresses to the filtered rate of strain, mimicking the relation between

stress and rate of strain (see Eq. 2.12). Models for the SGS turbulent viscosity t are

presented in Sec. 2.3.

The subgrid-scale diusive species flux vector is:

t

Ji,k = ui Yk u

i Yk , (2.31)

t

Ji,k is modeled with a gradient-diusion hypothesis:

t k

Wk X c,t

Ji,k = Dkt Yk Vi , (2.32)

W xi

with

t

Dkt = t

(2.33)

Sc,k

t

= 0.6 is the same for all species. The turbulent

correction velocity reads:

N k

t W k X

Vic,t = t

, (2.34)

k=1

Sc,k W xi

with t = t /.

The subgrid-scale heat flux vector is:

qi t = (u

iE u

i E), (2.35)

where E is the total energy. The SGS turbulent heat flux qt also bears the same form as

its molecular counterpart (see Eq. 2.14):

N

T

Ji,k hk ,

t

qi t = t + (2.36)

xi k=1

with

t C p

t = . (2.37)

Prt

The correction velocity for laminar diusion then reads:

N k

c Wk X

Vi = (2.38)

k=1

Sc,k W xi .

28 Chapter 2. Governing Equations, Thermodynamics and Numerics

Models for the subgrid-scale turbulent viscosity t are an essential part of a LES. The SGS

turbulence models are derived on the theoretical ground that the LES filter is spatially

and temporally invariant. Variations in the filter size due to non-uniform meshes are not

directly accounted for in the LES models. Change of cell topology is only accounted for

1/3

through the use of the local cell volume, that is = Vcell .

In the Smagorinsky model, the SGS viscosity t is obtained from

t = (CS ) 2 Sij Sij

2

(2.39)

where CS is the model constant set to 0.18 but can vary between 0.1 and 0.18 depending

on the flow configuration. The Smagorinsky model [Smagorinsky 1963] was developed in

the 1960s and heavily tested for multiple flow configurations. This closure is characterized

by its globally correct prediction of kinetic energy dissipation in homogeneous isotropic

turbulence. However, it predicts non-zero turbulent viscosity levels in flow regions of pure

shear, which makes it unsuitable for many wall-bounded flows [Nicoud & Ducros 1999].

This also means that it is also too dissipative in transitioning flows [Sagaut 2002], such

as turbulent jets.

In the WALE model, the expression for t takes the form:

(sdij sdij )3/2

t = (Cw ) 2

(2.40)

(Sij Sij )5/2 +(sdij sdij )5/4

with

1 1

sdij = gij 2 + g

( 2

ji ) g 2

kk ij (2.41)

2 3

Cw = 0.4929 is the model constant and gij denotes the resolved velocity gradient. The

WALE model [Nicoud & Ducros 1999] was developed for wall bounded flows and allows

to obtain correct scaling laws near the wall in turbulent flows. This model allows the

transitioning of shear flows in LES.

The AVBP solver first have been adapted to the real-gas framework in [Schmitt 2009]. The

thermodynamic derivations have been rephrased following [Meng & Yang 2003] and are

synthesized herein. The advantage of the current formulation is that all partial derivatives

are directly expressed as a function of transported variables, such as k = Yk instead of

molar or mass fractions.

2.4. Real-Gas Thermodynamics 29

Due to their computational eciency, cubic equation of states have been chosen for im-

plementation in the AVBP code. They allow a good overall description of supercrit-

ical fluid thermodynamics, although they are less accurate than more complex Equa-

tions Of States (EOSs) such as Benedict-Webb-Rubin (BWR) [Benedict et al. 1942].

However, the BWR EOS is mathematically uneasy to handle, and requires numerical

approximations of the partial pressure derivatives used in a CFD code. The Soave-

Redlich Kwong (SRK) [Soave 1972] and the Peng-Robinson (PR) [Peng & Robinson 1976]

EOSs are widely used in the supercritical CFD community. They are very similar and

can be written in the following generic form:

RT (T )

P = 2 (2.42)

v b v + d1 bv + d2 b2

PR : (d1 , d2 ) = (2, 1) (2.43)

SRK : (d1 , d2 ) = (1, 0) (2.44)

where P is the pressure, T the temperature, v the molar volume (v = W/), (T ) and b are

parameters computed with respect to the critical points (Tc,i , Pc,i ) of the species contained

in the mixture and their acentric factor i . In order to simplify further derivations, the

polynomial D(v) is defined as:

D(v) = v 2 + d1 bv + d2 b2 , (2.45)

RT (T )

P = (2.46)

v b D(v)

The description of an initial solution for the conservation equations is generally easier

with primitive variables (T ,P ,Yk , ui ), whereas conservative variables are needed (E, k ,

, ui ). Thus, the density and energy needs to be computed from the primitive variables,

using the EOS.

If Eq. 2.46 is multiplied by (v b) and D(v), a cubic polynome in v appears (this is

why these EOS are named cubic):

a3 v 3 + a2 v 2 + a1 v + a0 = 0 (2.47)

with a0 = b [ + (RT b) d2 b]

a1 = P d2 b2 (RT b) d1 b +

a2 = P d1 b (RT b)

a3 = P

30 Chapter 2. Governing Equations, Thermodynamics and Numerics

The roots of this polynomial are found analytically, using Cardans formula. This

formula is derived in Appendix A.1. The molar volume is determined and the density is

deduced as:

W

= (2.48)

v

The SRK and PR EOSs are used to compute the density of oxygen at 10 MPa as a

function of temperature, and are compared to the NIST database [Lemmon et al. 2009] in

Fig. 2.3. The pseudo-boiling temperature (see Eq. 1.1) is Tpb = 172 K and is identified by

a circle on Fig. 2.3. The SRK EOS is more accurate for T < Tpb whereas the PR EOS is

better for T >= Tpb . Thus, depending on the configuration, one EOS can be better suited

than the other. The PR EOS is chosen to accurately predict transcritical densities in the

DNS studies of Chap. 3. In Chap. 4, the SRK EOS is chosen to accurately predict the

injection densities far below Tpb , giving more realistic injection velocities when imposing

the mass flow rate of reactants.

1500 NIST

PR

l [kg/m ]

3

1000 SRK

500

0

100 150 200

T [K]

Figure 2.3: Density of oxygen as a function of temperature, at 10 MPa, computed with

the Peng-Robinson and the Soave-Redlich-Kwong equations of state, and compared to the

NIST database [Lemmon et al. 2009]. The circle at T = 172 K shows the pseudo-boiling

point.

In order to obtain converged flow statistics in DNS and LES, a sucient time period

should be simulated, which is related to the time needed for the fluid to flow through the

region of interest:

L

Tf t = (2.49)

U

2.5. CPU cost 31

with L the length of the region of interest and U a characteristic convection velocity. In

practice, 5 to 10 flow-through times are needed to obtain converged statistics.

Then, the simulation time step dt determines how many temporal iterations Nn,f t are

needed to simulate the fluid flow during n Tf t :

Tf t

Nn,f t = n (2.50)

dt

The eciency of a CFD solver can be measured with the time needed for a CPU to

compute a temporal iteration per grid point. The order of magnitude of the CPU cost

per iteration and per node of the AVBP solver is: Ci,n = 100 s.

Thus the computational cost of an unsteady numerical simulation is:

When a mesh is homogeneously refined by a factor of two in each direction, the number

of nodes increases by a factor of 2ndim and the time step decreases by a factor of 2. Thus,

the total CPU cost of a simulation increases by a factor of 2ndim +1 . This increased cost

should always be kept in mind when conducting mesh convergence studies of unsteady

simulations.

Chapter 3

A DNS study of turbulent mixing and

combustion in the near-injector region

of Liquid Rocket Engines

Contents

3.1 Configuration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34

3.1.1 Thermodynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35

3.1.2 Boundary Conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . 36

3.1.3 Characteristic Numbers and Reference Scales . . . . . . . . . . . . . 37

3.1.4 Computational Grid . . . . . . . . . . . . . . . . . . . . . . . . . . . 38

3.1.5 Numerical Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38

3.1.6 Initial conditions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39

3.1.7 Chemical kinetics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40

3.2 Cold Flow Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44

3.2.1 Vortex Shedding . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44

3.2.2 Comb-like structures . . . . . . . . . . . . . . . . . . . . . . . . . . . 53

3.2.3 Scalar Dissipation Rate and turbulent mixing . . . . . . . . . . . . . 54

3.2.4 Mean flow field . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56

3.2.5 Influence of mesh resolution . . . . . . . . . . . . . . . . . . . . . . . 60

3.3 Reacting Flow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63

3.3.1 Flame stabilization . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63

3.3.2 Vortex shedding and comb-like structures . . . . . . . . . . . . . . . 64

3.3.3 Combustion Modes . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67

3.3.4 Mean flow field . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71

3.3.5 Comparison of numerical results with existing experimental data . . 73

3.4 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75

In the presence of high convection speeds inside the combustion chamber of a Liquid

Rocket Engine (LRE), it is crucial that the flames stay anchored at the injector rim,

to prevent blow-o and extinction. Understanding the flame stabilization mechanisms

Chapter 3. A DNS study of turbulent mixing and combustion in the

34 near-injector region of Liquid Rocket Engines

is thus important for the design of rocket engines. The literature on flame stabilization

is extremely large, with detailed investigations using both experiments and numerical

simulations. The main parameter characterizing flame stabilization is the distance from

the injector to the flame front, and a wide variety of phenomena have been reported with

chemistry, transport and various sources of heat losses, possibly playing an important

role.

In the pioneering numerical work of [Oefelein & Yang 1998,Oefelein 2001,Oefelein 2005,

Oefelein 2006], important features of the flame stabilization mechanism in the context of

LREs have been identified. For instance, it has been shown that the unsteady stagna-

tion point behind the lip of a coaxial injection contains recirculated fuel-rich combustion

products that supply heat to the flame tip and help stabilization.

However, there are still uncertainties on the flame stabilization mechanisms. Indeed,

experimental studies of transcritical jet flames [Singla et al. 2005, Singla et al. 2007] have

shown that the flame is stabilized at a small but finite distance from the injector rim,

which indicates the presence of partial premixing. It is argued in [Oefelein 2005] that heat

loss from the flame to the injector wall could provoke flame quenching in the experimental

studies, which is not taken into account in the numerical simulations.

In addition, turbulent mixing processes in supercritical flows are not well known and

understood, in particular, because their experimental observation is not easy. Therefore,

it is proposed here to conduct a DNS of turbulent flame stabilization in conditions of

LRE. The main objective is to clarify the discrepancies on flame stabilization distance

mentioned above. Mixing and combustion regimes will be scrutinized in fully resolved

simulations and driving mechanisms will be determined. This will also help to identify

paths for improvement of turbulent mixing and combustion models for LES.

3.1 Configuration

The configuration chosen for the DNS study corresponds to a 2D cut through a LOx/GH2

coaxial injector, representative of an injector of a LRE:

the ambient pressure is high: P = 10 MPa, about twice as much as the critical point

of O2 (5.04 MPa)

the outer light hydrogen jet has a large velocity. The large shear, induced by the

velocity dierence between the jets, enhances strong turbulent mixing.

the dimensions of the injector are small (a few millimeters), with a lip height of

h = 0.5 mm.

the inner O2 tube is recessed from the injection plane, to enhance turbulent mixing.

A sketch of the computational domain is displayed in Figs. 3.1 a) and b).

This configuration is inspired from the previous numerical work of [Oefelein & Yang 1998,

Oefelein 2005]. The chosen thermodynamic conditions (transcritical injection) are also

3.1. Configuration 35

Figure 3.1: a) Typical coaxial injector of a LRE. b) Boundary conditions for the 2D

computational domain

close to the experimental study of transcritical LOx/LCH4 combustion from [Singla et al. 2007],

and will enable a qualitative comparison with experimental data in Sec. 3.3.5. In [Zong

& Yang 2006, Zong & Yang 2007], a supercritical LOx/LCH4 coaxial flow with the same

injection conditions as [Singla et al. 2007] has been studied. The present results will also

be compared with this numerical work.

3.1.1 Thermodynamics

Real-gas thermodynamics is accounted for through the PR EOS [Peng & Robinson 1976]

(see Sec. 2.4.1) while transport coecients are modeled based on the theory of correspond-

ing states for the dynamic viscosity and the thermal conductivity (see Sec. 2.1.4) and con-

stant Schmidt numbers (see Tab. 3.1). This overall numerical and modeling methodology

has already been validated for non reacting flows [Schmitt et al. 2010b].

The critical-point coordinates of the combustion intermediate species OH, O, H, H2 O2

and HO2 , for which no experimental data is available, is estimated using the Lennard-

Jones potential-well depth i , and the molecular diameter i of the i-th species from the

CHEMKIN transport coecients of the San Diego Mechanism, according to the following

Chapter 3. A DNS study of turbulent mixing and combustion in the

36 near-injector region of Liquid Rocket Engines

Vc,i = 3.29N i3 (3.1)

i

Tc,i = 1.316 (3.2)

k

(3.3)

where N is the Avogadro number and k is the Boltzmann constant. The acentric factor

ac is set to zero for radical species. The numerical values for all species are summarized

in Tab. 3.1.

Parameters H2 O2 H2 O O H OH H2 O 2 HO2

Tc,i (K) 33 154.581 647.096 105.28 190.82 105.28 141.34 141.34

Pc,i (MPa) 1.2838 5.0430 22.064 7.0882 31.013 7.0883 4.7861 4.7861

Vc,i (cm /mol)

3

64.284 73.368 55.948 41.205 17.069 41.205 81.926 81.926

ac -0.216 0.0222 0.3443 0.0 0.0 0.0 0.0 0.0

Schmidt Number 0.28 0.99 0.77 0.64 0.17 0.65 0.65 0.65

and acentric factor ) and Schmidt numbers.

The boundary conditions are represented on Fig. 3.1 b). A 1/7th power law for the inlet

boundary condition is used to mimic the mean turbulent velocity profile in a pipe flow:

1/7

y ywall

u(y) = U inj

(3.4)

4.5h

with U inj , the bulk injection velocity (see Tab. 3.2) and y ywall , the distance to the

injector wall.

The outlet pressure is imposed at 10 MPa, using the NSCBC formalism [Poinsot

& Lele 1992, Baum et al. 1994] and accounts for both real-gas eects [Okongo & Bel-

lan 2002a] and transverse terms [Granet et al. 2010].

A 1h-long sponge layer is placed at the exit of the computational domain, to prevent

spurious acoustic wave generation due to the outgoing hydrodynamic structures. This

makes the computational domain very compact (10h 11h) and results in a moderate

CPU cost for the simulations (see Sec. 3.1.4).

The upper and lower boundaries are slipping walls while the splitter plate is an adia-

batic no-slip wall.

No synthetic turbulence is added to the inflow boundary conditions, and yet, strong

turbulence levels caused by vortex shedding are observed downstream the lip. This allows

the development of a turbulent mixing layer and strong flame/turbulence interactions

in the reacting case. It is believed that this 2D phenomenon (vortex shedding at the

lip) drives the flame turbulence interaction, which justifies the 2D nature of the present

computations.

3.1. Configuration 37

The main scales and non-dimensional numbers characterizing the flow are summarized in

Tab. 3.2, where R and R (defined in Eqs. 1.9 and 1.10) are the reduced temperature

and pressure, respectively.

O2 100 1258 30 3.9 104 0.65 2.0 9 105 0.04

H2 150 15.8 125 5.1 106 4.55 7.8 2 105 0.12

R Ru J

80 4 0.2

Uconv [m/s] conv [s] Tf t [s]

39.6 12.5 125

A transcritical injection has been chosen (R < 1 at injection) to mimic realistic the

injection conditions of a LRE. The resulting density ratio R (see Eq. 1.14) is very large

and plays an important role in the turbulent mixing characteristics.

The PR EOS is chosen to accurately predict densities around and above the pseudo-

boiling temperatures (see Fig. 2.3) that are encountered in the reacting case.

The momentum-flux ratio J, defined in Eq. 1.15, is much lower than typical LRE val-

ues, where J lies between 1 and 20. This stems from the high velocity of oxygen, which

would be lower in a real LRE. However, this change of velocity lowers the computational

cost to reach statistical convergence, by lowering the flow-through time, without dramat-

ically changing the characteristic numbers. Indeed, with a more realistic momentum-flux

ratio of 2, the oxygen velocity would be 3 m/s, which would result in a low Mach number

of 0.004 and a large Reynolds number of 9 104 .

The Mach number is rather small in both the LOx and GH2 stream. Even in the

reacting case, the Mach number stays below 0.2 so that compressibility eects are small.

The convective velocity of the coherent structures in the flow can be evaluated using

the expression given in [Papamoschou & Roshko 1988] and also used for instance in

[Raynal 1997]:

1/2

H2

UOinj

2

+ O2

UHinj2

Uconv = 1/2 (3.5)

H 2

1+ O2

This formula is derived with the assumption that in the moving reference frame of the shed

vortices, a stagnation point exists between the two streams. Thus, using the Bernoulli

formula, with equal dynamic pressures at the stagnation point, the above relation is

deduced. This relation appears to be valid for the low Mach number considered herein,

where compressibility eects are negligible.

Chapter 3. A DNS study of turbulent mixing and combustion in the

38 near-injector region of Liquid Rocket Engines

This convective velocity, is used in conjunction with the splitter plate height h, to

define a convective time:

h

conv = (3.6)

Uconv

In the cold flow case, the main phenomenon to capture is the turbulent mixing of the

two separated streams behind the lip, due to vortex shedding in the lip wake. In the

hot flow case, the vortex shedding imposes a large and variable strain on the flame and

the computational domain was successively refined in order to obtain at least 5 points in

the radical species profile in the most stretched regions of the flame, ensuring a proper

discretization of both the flame and the turbulence, leading to a mesh resolution of =

h/500 (= 1 m) This fine resolution is applied in a layer containing the lip wake, over a

3h vertical extent. Outside this zone, a transverse stretching factor of 1.02 is employed.

The mesh finally contains 13.5 million nodes and quadrilaterals. As a comparison with

previous eorts to compute such configurations [Oefelein 2005], the resolution is ten times

greater.

The integral length scale is of the order of lt = h and the velocity fluctuations in

the cold flow case are of the order of u = 0.3 Us (see Fig. 3.23). Using the kinematic

viscosity of the hydrogen stream and assuming a fully developed 3D turbulent flow, the

scale separation is:

3/4

= lt Ret (3.7)

6

= 0.16 10 m

Thus, dx/6. Since the present computation is 2D, there is no theoretical expression

for scale separation, and the expression of scale separation is only used to assess spatial

resolution requirements. Due to the high precision of the current numerical scheme, the

mesh spacing does not need to be equal to the Kolmogorov scale but simply needs to

be O() [Moin & Mahesh 1998], which is the case here. It is also checked a posteriori

in Fig. 3.16 that no energy packs up at large wave numbers, which indicates that either

turbulence has not yet developed, or that it has been dissipated by viscous forces at small

resolved scales.

In order to compare cold and hot flow simulations, the same mesh was used for both

cases.

Probe location

Fig. 3.2 shows the location of probes placed in the computational domain, which enable

a time resolved analysis of all turbulent scales. The probe arrangement is a grid within

the mixing layer.

The compressible Navier-Stokes equations are solved using the AVBP code presented in

Sec. 2. The TTG4A scheme is used in the cold and hot flow cases. This scheme is third

3.1. Configuration 39

order accurate in space and time. The transcritical density gradient requires numerical

stabilization and artificial dissipation is added in this region, using the real-gas operator

described in [Schmitt 2009]. The mesh convergence study conducted in Sec. 3.2.5 allows

to verify a posteriori that numerical stabilization of the transcritical density gradient does

not have an impact on the time-average solution and RMS fluctuations.

CPU cost

Using the length of the mixing layer L = 10 h in Eq. 2.49, the flow-through time of

coherent structures is Tf t = 125 s (using Eq. 3.5).

In the non-reacting case and the reacting case, the time step is approximately dt =

0.5 109 s and dt = 0.3 109 s, respectively. A total of 2 106 temporal iterations were

simulated in both cases, which corresponds to 8 Tf t and 5 Tf t for the non-reacting case

and reacting case, respectively (see Eq. 2.50). These simulations have been conducted on

the JADE supercomputer at CINES (Intel Quad-Core at 2.8 GHz), where the eciency of

AVBP is Ci,n = 15 s for the non-reacting case (2 species are transported) and Ci,n = 45 s

for the reacting case (8 reacting species are transported). Thus, the simulation cost is

approximately 100 103 CPU hours and 300 103 CPU hours for the non-reacting and

reacting case, respectively.

Both initial conditions for the non-reacting and reacting cases are described in this section.

Chapter 3. A DNS study of turbulent mixing and combustion in the

40 near-injector region of Liquid Rocket Engines

The initial solution is chosen to minimize the convergence time, using the boundary

conditions swept through the whole domain. A hyperbolic tangent profile for the O2

mass fraction and for the temperature is used behind the splitter plate, along with a zero

velocity zone, as shown in Fig. 3.3. The thickness of the hyperbolic tangent profile is

= h/4, so that the oxygen and temperature gradient thicknesses are initially resolved

on more than 100 grid points, and yet are steep enough to trigger the flow transition.

0.8

YO

0.6 2

u/u

0.4 H

2

(TT )/(T T )

0.2 O H O

2 2 2

0

5 3 1 1 3 5

y/h [ ]

Figure 3.3: Transverse cut through the initial solution of the cold flow, downstream the

lip.

Combustion is initiated in the computational domain with the following procedure:

1. first, the field of mixture fraction is computed from a non-reacting established flow,

2. then, the flame structure from a laminar diusion flame is applied onto this field

with subsequent replacement of the composition and temperature.

During this procedure, the cold-flow pressure and velocity fields are not altered. As

expected, significant acoustic perturbations are generated when the flow adapts from the

approximated to the exact solution of the conservation equations. However, the procedure

is successful because the pressure waves eventually leave the computational domain and

a stable combustion regime is reached, as shown in Fig. 3.4.

The combustion of hydrogen and oxygen is modeled using a detailed scheme accounting

for 8 species and 12 reactions [Boivin et al. 2011], which is derived from the San Diego

3.1. Configuration 41

7

x 10

1.5

P [Pa]

1

0.5

2 4t/ [ ]6 8 10

conv

Figure 3.4: Temporal evolution of the minimum, mean and maximum pressures in the

computational domain, after instantaneous ignition of the cold flow case.

mechanism [Petrova & Williams 2006]. The forward rate coecients are given in Tab. 3.3.

The backward reaction rates are classically computed using low-pressure entropy and

enthalpy NIST/JANAF tables [Lemmon et al. 1998]. A more general treatment of the

Reaction Aa n Ea

1 H+O2 OH+O 3.52 1016 -0.7 71.42

2 H2 +O OH+H 5.06 104 2.67 26.32

3 H2 +OH H2 O+H 1.17 109 1.3 15.21

4 H+O2 +M HO2 +Mb 4.65 1012 0.44 0.0

5 HO2 +H 2OH 7.08 1013 0.0 1.23

6 HO2 +H H2 +O2 1.66 1013 0.0 3.44

7 HO2 +OH H2 O+O2 2.89 1013 0.0 2.08

8 H+OH+M H2 O+Mc 4.00 1022 -2.0 0.0

9 2H+M H2 +Mc 1.30 1018 -1.0 0.0

10 2HO2 H2 O2 +O2 3.02 1012 0.0 5.8

11 HO2 +H2 H2 O2 +H 1.62 1011 0.61 100.14

12 H2 O2 +M 2OH+Md 2.62 1019 -1.39 214.74

Table 3.3: Forward rate coecients in Arrhenius form k = AT n exp (E/RT ) for the

skeletal mechanism.

Units are mol, s, cm3 , kJ, and K.

a

b

Chaperon eciencies are 2.5 for H2 , 16.0 for H2 O and 1.0 for all other species.

c

Chaperon eciencies are 2.5 for H2 , 12.0 for H2 O and 1.0 for all other species.

d

Chaperon eciencies are 2.0 for H2 , 6.0 for H2 O and 1.0 for all other species.

reaction rates in the real-gas framework, using chemical potentials directly computed

from the equation of state has been investigated by [Giovangigli et al. 2011]. However,

the impact on the flame structure appears to be rather small and tends to indicate that

the perfect-gas treatment of the reaction rates is a good approximation. This is mainly

due to high temperatures and relatively low pressures (and hence perfect-gas behavior)

at the flame location. Note that since high pressure is considered in the present study,

Chapter 3. A DNS study of turbulent mixing and combustion in the

42 near-injector region of Liquid Rocket Engines

The validation of the implementation in AVBP is achieved by comparing the flame

structure using CANTERA [Goodwin 2002] and AVBP in a counterflow flame configura-

tion. The numerical setup is that of an opposed-jet flame [Pons et al. 2009] computed, in

AVBP, on a simple square mesh of size h with a constant grid size identical to that of the

splitter case. The left boundary condition is a symmetry, the right side an outlet, while

hydrogen comes from the top and oxygen from the bottom. The boundary velocity are

determined to impose a constant strain, a, on the flame:

vO2 (y) = ay (3.9)

1

O2 2

uH2 (x) = ax (3.10)

H 2

1

O2 2

vH2 (y) = ay (3.11)

H 2

(3.12)

The hydrogen velocity is chosen so that the momentum flux u2 is the same between the

oxygen and hydrogen stream, to place the stagnation point in the middle of the computa-

tional domain. As for the value of the strain rate, a, the validation is conducted at a value

based on the splitter height h and the mean velocity dierence between the two streams

at the injection, which yields a = 3800 s1 . A typical result of such strained diusion

flame is presented in Fig. 3.5 showing streamlines superimposed on the temperature field.

Figure 3.5: Strained diusion flame computed in AVBP: streamlines superimposed on the

temperature field. Thermodynamic conditions correspond to the splitter case: hydrogen

at 150 K from the top, oxygen at 100 K from the bottom and ambient pressure is 10 MPa.

3.1. Configuration 43

equation of state. The temperature of the fresh gases is 300 K to limit real-gas

eects.

Because CANTERA solves for the full transport matrices while AVBP assumes

constant Schmidt numbers and mixture-averaged transport coecients, this com-

putation is both a validation of the implementation of the chemistry in AVBP as

well as a validation of the simplified transport.

3. AVBP_RG: for this computation, the temperature of the fresh gases is lowered to

match those of the splitter case and evaluate real-gas eects on the flame structure.

A cut through the flame at x = h/2 in the computational domain of AVBP is compared to

the flame structure from CANTERA. Figure 3.6 shows the temperature and mass fraction

of HO2 (the main initiator of the combustion) versus the mixture fraction (see Eq. 1.3)

for the three computations.

(a) (b)

Figure 3.6: Comparison of flame structure versus mixture fraction between AVBP and

CANTERA. (a) temperature and (b) HO2 mass fraction. The vertical bar indicates the

stoichiometric mixture fraction.

First comparing simulations CANT_PG and AVBP_PG, the agreement between the

two codes is excellent: the maximum discrepancy for the temperature is of the order of

70 K, which gives a relative error of 2 %. The dierences for the mass fraction YHO2

are even smaller. This agreement validates the implementation in AVBP as well as the

assumptions on the transport, for this temperature. The laminar flame in the ther-

modynamic conditions of the splitter case (AVBP_RG) is very similar to the higher-

temperature computation (AVBP_PG) in the flame region. This conclusion is similar to

that of [Ribert et al. 2008], justified by the fact that the combustion processes take place

in hot regions where real-gas eects are negligible.

It is important to note, for later analysis of flame structures, that far from extinction,

the structure of a non-premixed flame at a large Damkhler number is very close to the

equilibrium lines, in the mixture fraction space. This is shown in Fig. 3.7, where the

major species mass fractions are plotted against mixture fraction. It will thus be dicult

to distinguish between a pure diusion flame and a partially-premixed flame, solely looking

Chapter 3. A DNS study of turbulent mixing and combustion in the

44 near-injector region of Liquid Rocket Engines

at the flame structure and local analysis in the physical space will have to be performed.

H2

1

O2

H2O

Y[]

0.5

0

0 0.2 0.4 0.6 0.8

Mixture fraction [ ]

Figure 3.7: Major species mass fractions as a function of mixture fraction for the non-

premixed counterflow flame configuration (lines) and equilibrium (symbols)

In this section, the non-reacting flow is analyzed with specific attention to the interaction

between turbulence and the large density gradients.

Figure 3.8 shows an instantaneous axial velocity field. Small vortices are regularly shed

from to the top corner of the lip, due to the shear-induced Kelvin-Helmholtz instability.

These vortices are either transported downstream, or trapped into the recirculation

zone behind the lip. In both cases, many pairing events occur, as exemplified in Fig. 3.9,

which ultimately forms large vortices having a length scale comparable to the splitter

height. The dash lines follow the displacement of the small developing vortices, and

allows to determine a visual convection speed of 5 m/s. This convection speed is smaller

than the convection speed of the largest coherent vortices because, in the vicinity of the

injector wall, the velocity magnitude is small (see Eq. 3.4). On the first four images of

Fig. 3.9, the distance between vortices is approximately h/8. Using the convection speed

of 5 m/s, the corresponding Strouhal number is equal to 1.0. Because of vortex merging,

the distance between the vortices on the last four images of Fig. 3.9 is increased and equals

3h/8, which corresponds to a Strouhal number of 0.3. Thus, subharmonics are created by

vortex merging, which should be visible on the spectrum of the probe signals placed in

the mixing layer. The vortex observed at the center of Fig. 3.8 results from this merging

process.

Further downstream, the largest coherent vortices break down into smaller fluctuating

motions, as observed at the right side of Fig. 3.8, while the flow transitions towards

fully-developed turbulence.

3.2. Cold Flow Results 45

Figure 3.8: Non-reacting flow: axial velocity field, showing the shear-induced Kelvin-

Helmholtz instability.

This large range of turbulent scales rapidly mixes the dense oxygen with the light

hydrogen, as can be seen on the oxygen mass fraction field shown in Fig. 3.10.

Figs. 3.11 and 3.12 show a temporal evolution of the transverse velocity and the oxygen

mass-fraction fields, respectively. The time interval between two snapshots is conv and

the dash lines follow the displacements of the largest coherent structures. These lines

allow to determine a visual convection speed of the largest coherent structures Uconv,m

equal to 31 m/s. This value is slightly lower than the value of 39 m/s found using Eq. 3.5.

However, using the phase velocity derived in [Juniper 2001]

H2 inj

UOinj

2

+ U

O2 H2

Up = , (3.13)

1 + HO2

2

one finds exactly 31 m/s. In [Juniper 2001], it is conjectured that the convection speed

of the coherent structures might start at Up , given by Eq. 3.13 and tends towards Uconv ,

given by Eq. 3.5.

The wavelength of the largest coherent structures is approximately 5 h (distance be-

tween two dash lines). The time scale of the largest coherent structures is thus =

5h/Uconv,m 6.5 conv , which correspond to a frequency of f = 12 kHz. The Strouhal

Chapter 3. A DNS study of turbulent mixing and combustion in the

46 near-injector region of Liquid Rocket Engines

1 5

2 6

3 7

4 8

h 2h 3h h 2h 3h

4 4 4 4 4 4

1

Figure 3.9: Non-reacting flow: oxygen mass fraction field at the H2 corner of the lip, at

successive instants. The time interval between frames is 10 s

Figure 3.10: Non-reacting flow: O2 mass fraction field, showing the rapid mixing of the

two streams by a large range of vortical structures.

St = f conv (3.14)

The Strouhal number of the largest coherent structure, assessed visually, is thus St = 0.15.

3.2. Cold Flow Results 47

Fourier transform

First, a single probe signal within the mixing region immediately before the outlet

boundary condition (before the sponge layer, at i=10 and j=12 in Fig. 3.2) is plotted

in the temporal and Fourier space, in Fig. 3.13. Although it is clear that a frequency

dominates the signal (St = 0.14, the dash line plotted with the temporal signal), many

secondary peaks are also observable. Note that the plotted power spectrum is actually a

random variable and the average periodogram procedure [Oppenheim et al. 1989] must

be used to reduce the variance of the spectrum estimate. Due to the small amount of

time simulated, the Welch averaging procedure greatly deteriorates frequency resolution

as shown in Fig. 3.14, for various numbers of windows. Since the total time simulated is

80 conv , the strouhal number resolution is of the order of 102 , without spectrum aver-

aging. Using 8 Welch windows approximately divides this resolution by 10, as shown in

Fig. 3.14, but still enables the identification of a deterministic vortex shedding frequency:

St = 0.18. This frequency is equal to the one determined visually, using Fig. 3.11.

The Fourier transform is then applied to the signals of the probes located at j = 17,

between i = 1 and i = 12 on Fig. 3.2, which are located on the passage of the vortices shed

from the H2 corner of the lip. The axial evolution of the transverse velocity power density

spectrum is plotted on Fig. 3.15. This figure shows that the vortex shedding strouhal

number of the largest coherent structures (energy containing eddies) is St 0.2, which

is consistent with the previous visual observations and which is in the range of vortex

shedding strouhal numbers observed in the range of 0.1 to 0.3 in multiple experimental

studies at large Reynolds numbers (see [Roshko 1961] and [Williamson & Brown 1998],

among others). In [Zong & Yang 2006, Zong & Yang 2007], a supercritical LOx/LCH4

coaxial flow has been studied, and a frequency approximately equal to 0.2 was also found

for vortex shedding, which is consistent with the present result. There are persisting

strouhal number bands in Fig. 3.15 for 1 < St < 5, which shows the existence of smaller

coherent structures (subharmonics), as already observed in Fig. 3.9.

The power spectrum density of the squared transverse velocity (E22 = u2 u2 , where

Eij is the Reynolds stress tensor) located at i=10, j=12 is shown in logarithmic scale in

Fig. 3.16. For fully developed 2D turbulent flows, the spectrum inertial range exhibits a

3 slope [Rutgers 1998, Vallgren & Lindborg 2011]. A similar slope is observed in the

present numerical simulation, which tends to indicate that the 2D turbulence is nearly

developed at this location.

Chapter 3. A DNS study of turbulent mixing and combustion in the

48 near-injector region of Liquid Rocket Engines

Figure 3.11: Non-reacting flow: temporal evolution of the transverse velocity field. The

time interval between two snapshots is conv

3.2. Cold Flow Results 49

Figure 3.12: Non-reacting flow: temporal evolution of the oxygen mass-fraction field. The

time interval between two snapshots is conv

Chapter 3. A DNS study of turbulent mixing and combustion in the

50 near-injector region of Liquid Rocket Engines

100

50

v [m/s]

0 5 10 15 20 25 30 35 40

WW0)/oconv

0.03

PSD [m.s /Hz]

0.02

2

0.01

0 0 1

10 0.14 10 10

St = f o

conv

Figure 3.13: Non-reacting flow: transverse velocity signal analysis. Top) temporal

signal; dominant harmonic (St = 0.14). Bottom) Power Spectrum Density without

spectrum averaging.

0.035

0.03

nw = 2

nw = 4

0.025 nw = 8

PSD [m2.s/Hz]

0.02

0.015

0.01

0.005

0 0 1

10 0.14 0.18 10 10

St = f oconv

Figure 3.14: Non-reacting flow: eect of the Welch averaging procedure on the spectrum

frequency resolution. Number of windows=2,4,8.

3.2. Cold Flow Results 51

Figure 3.15: Non-reacting flow: spatial evolution of the transverse velocity spectrum in

the wake of the lip. Eight Welch averaging windows are used.

Chapter 3. A DNS study of turbulent mixing and combustion in the

52 near-injector region of Liquid Rocket Engines

2

10

PSD [m4.s4/Hz]

1

10

0

10

1

10

2 3 slope

10

3

10

4

10 2 1 0 1

10 10 10 10

St

Figure 3.16: Non-reacting flow: power spectrum density of the squared transverse velocity

at i=10, j=12. Eight Welch averaging windows are used.

3.2. Cold Flow Results 53

Figure 3.17 shows the vorticity field superimposed on the high-density region (fluid regions

with a density that is higher than 0.5 = 0.5 (inj inj

H2 + O2 ) are painted in black.). The

emergence of low-speed oxygen fingers inside the high-speed hydrogen stream enhances

shear-induced instability and creates small vortices. These small vortices increase the

exchange surface between reactants, stretch the material interface and also feed large

vortices through merging, which maintain the rise of the oxygen fingers. These finger-

like structures are visually similar to experimental observations of transcritical mixing of

coaxial jets (see Sec. 1.2.2, Fig. 1.6). In the absence of surface tension, the finger-like

structures do not form droplets and are therefore further broken down by turbulence.

Figure 3.17: Non-reacting flow: vorticity field superimposed on the high-density region

(fluid regions with a density that is higher than 0.5 = 0.5 (inj inj

H2 + O2 ) are painted in

black.).

Chapter 3. A DNS study of turbulent mixing and combustion in the

54 near-injector region of Liquid Rocket Engines

The scalar dissipation rate , defined in Eq. 1.2, is a measure of the molecular mixing

between hydrogen and oxygen. This mixing is favorable for combustion and is greatly

enhanced by turbulence: the wrinkled exchange surface enables a larger total mass flux

and strain locally steepens the composition gradients, which is also favorable for species

diusion.

Figure 3.18 shows a snapshot of the O2 mass fraction, along with a grey isocontour

of mid-density ( = 637 kg.m3 ) and a white isocontour of high scalar dissipation rate

( = 5 103 s1 ). This figure suggests that the majority of the scalar dissipation occurs

on the light side of the fluid. The large molecular flux of oxygen leaving the dense LOx

stream shifts the molecular mixing zone away from the transcritical density gradient. This

figure is also a great example of the turbulence enhancement of mixing: the small vortices

shed at the H2 corner stretch the LOx/GH2 material interface and merge to form larger

vortices that roll-up the O2 stream and traps pockets of H2 in between two comb-like

structures. At the right part of the figure, a dash circle shows a region where the scalar

dissipation rate is low because mixing has already occurred.

Figure 3.18: Non-reacting flow: O2 mass fraction, along with a grey isocontour of mid-

density ( = 637 kg.m3 ) and a white isocontour of high scalar dissipation rate ( =

5 103 s1 ). The dash circle shows a region of low scalar dissipation rate where mixing has

already occurred.

To confirm that scalar dissipation rate is larger in the light part of the fluid, Fig. 3.19

shows the mean and maximum values of , conditioned on mixture fraction. It is notable

that the maximum of scalar dissipation rate in the dense part of the fluid (below the

stoichiometric mixture fraction Zst = 1/9) is several orders of magnitude lower than in

the light part of the fluid (max 105 s1 , at Z = 0.6).

The scalar dissipation rate at the stoichiometric mixture fraction is of primary interest

here, because it determines the order of magnitude of the flame thermal dissipation in the

reacting case. At stoichiometry, the maximum scalar dissipation rate st,max = 6 103 s1

3.2. Cold Flow Results 55

6

10 Dense Zst

5

Light

10

4

10

r [1/s]

3 Mean

10

Max

10

1

10

0

10 0

10 10 10

Mixture fraction [ ]

Figure 3.19: Non-reacting flow: conditioned average and maximum value of scalar dissi-

pation rate as a function of mixture fraction.

is several orders of magnitude below the extinction scalar dissipation rate, which is ap-

proximately 3 106 s1 [Kim et al. 2011]. The scalar dissipation rate at stoichiometry for

the counterflow flame used for validation in Fig. 3.6 is 104 s1 and is comparable to the

maximum value encountered in this cold flow case.

Chapter 3. A DNS study of turbulent mixing and combustion in the

56 near-injector region of Liquid Rocket Engines

The observation of time-averaged solutions enables to quantify turbulent mixing.

Average solutions have been obtained sampling every 500 time steps ( conv /50), over

a time period of approximately 8 Tf t (= 80 conv ) in the non-reacting case and 5 Tf t in

the reacting case (see Sec. 3.1.4). In the non-reacting case, the statistical results stay

qualitatively the same between 5 Tf t and 8 Tf t (not shown), thus only 5 Tf t are simulated

in the reacting case.

Figure 3.20 shows the resulting average density field, using a logarithmic scale. On

Fig. 3.20, three iso-values of density are plotted at 0.1 , 0.5 and 0.9 , where is defined

as

= inj inj inj

H2 + (O2 H2 ) (3.15)

The location of the isoline at may be determined as y, (x), defined by:

(x, y, (x)) = (3.16)

The spreading angles of the LOx stream may then be calculated as:

, = tan1 (y, /x). (3.17)

Fig. 3.21 shows the spreading angles for the 3 values of of Fig. 3.20.

The spreading angles converge towards a constant value before the end of the compu-

tational domain, which tends to indicate a self-similarity state is reached. The 0.1 isoline

indicates the opening of the oxygen jet, and the spreading value of +5 obtained in the

numerical simulation is close to the value of 6 degrees found over a large range of density

ratio in low pressure jets [Chen & Rodi 1980] and also well within the experimental scatter

of transcritical injection experiments (see Fig. 14.b in [Schmitt et al. 2010b]). The 0.9

isoline allows to determine a possible dense core length, although 2D turbulence is not

the same as 3D turbulence, which is defined as:

L = R/tan(,0.9 ). (3.18)

3.2. Cold Flow Results 57

With R = 4.5 h (radius of the oxygen injector) and ,0.9 = 5 , L 10R, which again

is within the 10R to 20R range found in transcritical injection experiments (see Fig. 12b

in [Oschwald et al. 2006]).

Transverse cuts through the average fields are plotted on Figs. 3.22, 3.23 and 3.24.

Turbulent intensity reaches high values of about 30%, which is well above a typical 10%

turbulent intensity in jet developed turbulence, because of the large coherent structures

developing in the mixing layer. From the RMS plots of the axial and transverse velocity,

one can see that the lower and upper boundary conditions are actually confining the

jets, since uRM S do not reach zero and since the vRM S profile is obviously influenced

by the upper boundary condition. This confinement influences the jet dynamics but is

representative of a coaxial injector with a recessed LOx tube, as explained in Sec. 3.1.

The RMS velocities are normalized by the velocity dierence between the two streams:

Us = UHinj2 UOinj

2

. (3.19)

This correspond to the maximum fluctuation velocity for turbulent motions in a non-

reacting flow. In terms of intensity, both components of the velocity reach similar values

( 30 %) that are already attained at x = h. This highlights again the intense turbulent

activity behind the splitter. As vortical structures are transported and grow downstream

the splitter plate, fluctuations spread, with deeper penetration into the light hydrogen

stream, which is consistent with the temporal mixing layer study of [Okongo & Bel-

lan 2002b].

Chapter 3. A DNS study of turbulent mixing and combustion in the

58 near-injector region of Liquid Rocket Engines

0h

2h

Density [kg/m3]

1000

4h

6h

500

0

2 1 0 1 2

y/h

Figure 3.22: Non-reacting flow: transverse cuts of the density at 4 axial positions between

x=0h and x=6h.

0.3

1h

5h

0.2

uRMS/Us

0.1

0

5 4 3 2 1 0 1 2 3 4 5

y

Figure 3.23: Non-reacting flow: transverse cuts of the RMS axial velocity normalized by

the velocity dierence Us = UHinj2 UOinj

2

at x=1h and x=5h.

3.2. Cold Flow Results 59

0.3

1h

vRMS/Us

0.2 5h

0.1

0

5 4 3 2 1 0 1 2 3 4 5

y

Figure 3.24: Non-reacting flow: transverse cuts of the RMS transverse velocity normalized

by the velocity dierence Us = UHinj2 UOinj

2

at x=1h and x=5h.

Chapter 3. A DNS study of turbulent mixing and combustion in the

60 near-injector region of Liquid Rocket Engines

In order to verify mesh convergence, a simulation with a coarser mesh has been conducted.

With this coarse mesh, the splitter height h contains 100 grid points (instead of 500). In

the following, the coarse and refined mesh are called h100 and h500, respectively.

Instantaneous visualization

Figure 3.25 shows instantaneous snapshots of the transverse velocity for the h100 and

h500 meshes. Even though the smallest scales are missing from the h100 mesh, the flow

fields are qualitatively similar, with small vortices shed at the H2 corner of the lip, which

merge further downstream and roll-up the oxygen stream.

(a)

(b)

Figure 3.25: Instantaneous snapshots of the transverse velocity and the density for the

(a) h100 and (b) h500 meshes.

Time-average solutions

Figure 3.26 and Fig. 3.27(a) show the mean and RMS profiles for the h100 and h500

meshes at x = 5h, which is located in between the injection and the outlet plane. The

agreement between the h100 and h500 meshes for both the RMS and mean profiles is very

good, which proves that mesh convergence is attained for the results presented in Sec. 3.2,

in spite of the numerical stabilization of the transcritical density gradient.

3.2. Cold Flow Results 61

u [m/s] 110

70 h100

h500

30

5 3 1 1 3 5

y/h [ ]

(a)

6

4

v [m/s]

2 h100

0 h500

2

4

5 3 1 1 3 5

y/h [ ]

(b)

1

0.8

YO [ ]

0.6 h100

2

0.4 h500

0.2

0

5 3 1 1 3 5

y/h [ ]

(c)

Figure 3.26: Mean profiles, at x = 5h for the h100 and h500 meshes of (a) axial velocity,

(b) transverse velocity and (c) O2 mass fraction

Chapter 3. A DNS study of turbulent mixing and combustion in the

62 near-injector region of Liquid Rocket Engines

30

24

uRMS [m/s]

18 h100

12 h500

6

0

5 3 1 1 3 5

y/h [ ]

(a)

50

40

vRMS [m/s]

30 h100

20 h500

10

0

5 3 1 1 3 5

y/h [ ]

(b)

0.5

0.4

[]

O ,RMS

0.3 h100

0.2 h500

2

Y

0.1

0

5 3 1 1 3 5

y/h [ ]

(c)

Figure 3.27: RMS profiles, at x = 5h for the h100 and h500 meshes, of (a) axial velocity,

(b) transverse velocity and (c) O2 mass fraction.

3.3. Reacting Flow 63

In this section, the reacting flow field is studied. The cold flow solution is instantly

replaced by a hot flow field following the procedure detailed in Sec. 3.1.6. While keeping

the main characteristics of the non-reacting flow in mind, the following questions are

addressed:

Although the reactants are non-premixed, is the turbulent flame a pure diusion

flame ? How can this flame structure be modeled in a LES computation ?

Are the comb-like structures still forming in the reacting flow and if so, how do they

interact with the flame ?

An instantaneous temperature field is presented in Fig. 3.28 with superimposed iso-

contours of density gradient (green=4 107 kg/m4 ) and heat release rate (grey=1012 W/m3 ,

black=1013 W/m3 ). The flame is not lifted and the hot gases touch the splitter plate.

This is partially due to the adiabatic boundary condition imposed at the solid boundary.

However, H2 /O2 flames are known to be extremely reactive and experimental evidence

under comparable thermodynamic conditions showed that the flame is stabilized very

close to the splitter [Singla et al. 2007].

Figure 3.28: Temperature field with superimposed density gradient (green) and heat-

release (black: max heat release rate of case AVBP_RG (=1013 W/m3 ); grey: 10 % of

case AVBP_RG (=1012 W/m3 ).

The temperature field is much wrinkled on both oxygen and hydrogen sides. Pock-

ets of oxygen are sometimes captured in the hot gases, especially in the second half of

the computational domain. This observation allows to speculate that these pockets of

warmed-up oxidizer could eventually enter the hydrogen stream and generate a corre-

sponding unsteady heat release. The combustion modes will be studied in more details

in Sec. 3.3.3.

Chapter 3. A DNS study of turbulent mixing and combustion in the

64 near-injector region of Liquid Rocket Engines

The green iso-contour highlights the region of high density gradient and allows to

distinguish the dense stream from the lighter regions.

A close-up view of the vicinity of the splitter is presented in Fig. 3.29. Regions of

strong reaction rate are visible at the edges of the high-temperature pockets, both on the

hydrogen and oxygen sides, which shows the importance of turbulent transport across the

splitter height.

Figure 3.29: Close-up view of the flame stabilization zone behind the splitter. Temper-

ature field with superimposed iso-contours of density gradient (green=4 107 kg/m4 ) and

heat-release rate (grey=1012 W/m3 , black=1013 W/m3 ).

A schematic view of the flame splits it into two parts, as shown in Fig. 3.30:

a near-injector steady diusion flame between O2 and a mixture of combustion

products and fresh hydrogen (mainly H2 + H2 O), at the LOx corner. The flame is

quasi-laminar because it is not disturbed by the vortices shed at the H2 corner.

Figure 3.31 shows the density field for both the non-reacting and the reacting flow. The

first striking feature is the dierence between the LOx stream shapes: the LOx stream

moves straight forward in the hot flow case whereas it is rolled up by the large vortices shed

at the H2 corner of the lip in the cold flow case. These complex flame/vortex interactions

drive turbulent mixing. Such reduction in the vertical extent of the mixing layer under

reacting conditions has already been observed at low pressure [Renard et al. 2000].

In order to quantify the visual dierences observed in the reacting and non-reacting

cases, the probability density function (PDF) of the curvature of a density iso-surface is

presented in Fig. 3.32. The value chosen for the curvature analysis is the iso-surface at

3.3. Reacting Flow 65

Vortex shedding

recirculation zone

H2 (H2O + H2)

Steady Turbulent

O2 Flame Flame

Figure 3.30: The flame/vortex interaction separates the flame into 2 zones, a near-injector

steady diusion flame between O2 and a mixture of H2 and H2 O, and a turbulent flame

developing further downstream.

the intermediate density between the hydrogen and oxygen streams 0.5 ( 600 kg.m3 ),

defined in Eq. 3.15. While the PDF for the reacting flow is roughly symmetric and

centered around a zero value, the curvature PDF for the cold flow is double peaked: the

peak at 104 m1 corresponds to a concave radius of curvature of h/5 in the density

isocontour. This indicates that although visually, the large density waves appears to have

a characteristic radius of curvature of h, they actually consist in a collection of highly

curved pieces. The dierence between the hot and cold flow curvature PDF also confirms

the visual observation that the density waves disappear in the hot flow. Note that the

PDFs plotted in Fig. 3.32 are actually shown in the [-1 105 , 1 105 ] subrange, which allows

to clearly observe the double-peaked PDF in the cold case. The integrals of the PDFs

between and + are both equal to one.

Chapter 3. A DNS study of turbulent mixing and combustion in the

66 near-injector region of Liquid Rocket Engines

(a)

(b)

Figure 3.31: Comparison of the density fields between a) the non-reacting flow and b) the

reacting flow

Figure 3.32: Curvature PDF of the median density (0.5 iso-contour for the cold and

reacting flows.

3.3. Reacting Flow 67

Direct visualization

Figure 3.33 shows the fields of oxygen, hydrogen and water (major species), with super-

imposed stoichiometric mixture fraction isoline. The flame is predominantly composed of

non-premixed flame elements located on the stoichiometric mixture fraction line, to which

pure hydrogen flows against pure oxygen.

H2O is flushed by H2

merging oxygen fingers

(a)

(b)

H2O is flushed by H2

Trapped pockets of

combustion products

(c)

Figure 3.33: Reacting flow: instantaneous fields of (a) hydrogen (b) oxygen and (c) water

mass fraction, with superimposed stoichiometric mixture fraction isoline (black). The

dash line in (b) shows the location of the 1D cut that is used in Fig. 3.34.

In a similar manner as in the non-reacting flow, the passage of the vortices shed at

the lip, rolls the oxygen stream and initiates the formation of oxygen fingers, as shown

Chapter 3. A DNS study of turbulent mixing and combustion in the

68 near-injector region of Liquid Rocket Engines

in Fig. 3.33(b). The exchange surface between oxygen and hydrogen is thus increased,

which enhances the consumption rate of reactants. The fingers of oxygen are sometimes

sliced into isolated pockets, due to the joint action of turbulence and chemical reactions.

A pocket of oxygen appears above the stoichiometric line on the left of Fig. 3.33(b) (dash

line), because of dilution with the surrounding combustion products, as shown in Fig. 3.34.

Pockets of hydrogen and pockets of combustion products can also be trapped into the

oxygen stream as shown in Fig. 3.33, for instance when two fingers of oxygen merge.

Immediately behind the lip, the fluid is composed of a large amount of recirculated

combustion products and a small amount of fresh hydrogen that is continuously supplied

by coherent structures. Intermittently, a large coherent structure can flush this pocket of

combustion products which is replaced by fresh hydrogen, as shown in Fig. 3.33(a). Thus,

the reservoir of fuel of the steady diusion flame that is attached to the splitter plate, has

a varying composition which induce an oscillatory flame structure.

As already observed in the non-reacting case, turbulence develops with the downstream

distance of the lip which makes flame/turbulence more important. Before the end of the

computational domain, this creates mixed combustion modes where pockets of hydrogen

(or oxygen) trapped into the oxygen stream (or the hydrogen stream) can burn against a

non-premixed flame element, which creates complex flame structures.

The reacting flow is now observed in the mixture fraction space, in Fig. 3.35, where the

counterflow flame computed in Sec. 3.1.7 is also shown as a reference (dashed red line).

Consistently with the direct visualization of the flame, no extinction occurs and the

great majority of points are located along the diusion flame manifold. The adiabatic

flame temperature for a stoichiometric mixture is approximately 3800 K and this value is

reached at the stoichiometric mixture fraction.

From visual observations of the unsteady flame (not shown), it has been found that

the points located above equilibrium are associated with highly curved pockets of reac-

tants. The preferential diusion eects, which are enhanced by curvature, can induce

super-equilibrium states as shown for instance in [Gicquel et al. 2005]. Since far from

extinction, the variation with strain rate of the maximum temperature in a high pres-

sure H2 /O2 counterflow diusion flame is small (Tmax < 100 K at 10 MPa, over 7

orders of magnitude of the strain rate [Ribert et al. 2008]), the points below the reference

temperature are induced by dilution.

It is therefore concluded that even though chemistry plays a key role in the stabilization

of such flame, turbulent transport is also active and influences the combustion modes. It

is also foreseen that for fuels with less chemical activity, turbulence could become a key

stabilization process.

3.3. Reacting Flow 69

1 H2

O

Y[] 2

0.5 H2O

0

0 0.2 0.4 0.6 0.8 1

x/h [ ]

(a)

0.2

O

0.15 H 10

OH

Y[]

0.1

0.05

0

0 0.2 0.4 0.6 0.8 1

x/h [ ]

(b)

4

4 x 10 H2O2

HO2

Y[]

0

0 0.2 0.4 0.6 0.8 1

x/h [ ]

(c)

Figure 3.34: Cut through a pocket of oxygen diluted with combustion products. The

location of the 1D cut is shown by a dash line in Fig. 3.33(b).

Chapter 3. A DNS study of turbulent mixing and combustion in the

70 near-injector region of Liquid Rocket Engines

Figure 3.35: Flame structure in the mixture fraction space. counterflow diusion

flame at a = 3800 s , scatter plot of the present turbulent flame.

1

3.3. Reacting Flow 71

The reacting flow field was averaged over a period of 5 Tf t ( 0.6 ms), which is large

enough to observe the main characteristics of the mean field even though the statistics

may not be fully converged. Figure 3.36 shows the resulting average density field, using the

same logarithmic scale and iso-contour as for Fig. 3.20. The outlet region corresponding

to the sponge-layer described in Sec. 3.1 is grayed out because the flame characteristics

are not physical in this region. For the present reacting flow, the angle of the dense core

is 09 = 2 , which corresponds to a dense core length L 30 R. This value, based on

a relatively short computational domain, is three times larger than the cold flow. This

is attributed to the heat release rate, which prevents the formation of the large vortices

observed in the cold flow (c.f. Fig. 3.28).

Figure 3.36: Average density field for the reacting flow. White iso-contour: = 0.9 in

O2 .

Figure 3.37(a) and Fig. 3.37(b) show the mean temperature and heat release rate

fields, respectively. While the temperature is relatively homogeneous behind the splitter

plate (because of turbulent mixing), the mean reaction rate clearly highlights two regions,

as already depicted in Fig. 3.30: (1) a relatively steady flame is anchored at the lower

corner of the lip (oxygen stream) and (2) an unsteady flame brush, with a vertical extent

comparable to that of the splitter, is observed further downstream. It seems that in region

(1), chemistry strongly dominates while in region (2), the turbulence level is high enough

to control the flame front.

Chapter 3. A DNS study of turbulent mixing and combustion in the

72 near-injector region of Liquid Rocket Engines

(a)

(b)

Figure 3.37: Average fields for the reacting flow. (a) Temperature. (b) Heat release rate.

Black iso-contour: 0.9 .

3.3. Reacting Flow 73

data

Observing the flame dynamics in a high-pressure environment is a dicult task and to the

authors knowledge, only the research teams of the EM2C laboratory have been able to

produce detailed measurements of both OH and OH Planar Laser Induced Fluorescence

(PLIF) for transcritical injections [Juniper et al. 2003,Singla et al. 2005,Candel et al. 2006,

Singla et al. 2007].

In an attempt to compare the present numerical results with experimental flame vi-

sualizations, the OH mass-fraction fields at four instants is plotted in Fig. 3.38 and the

OH-PLIF images of a transcritical H2 /O2 flame at 6 MPa from [Singla et al. 2007] are

shown in Fig. 3.39. In Fig. 3.38, the various combustion modes identified in Sec. 3.3.3 are

clearly observed: strained-diusion-flame elements and pocket combustion in the near-

field region, and mixed combustion modes further downstream. In the PLIF images of

Fig. 3.39, the flame appears much thicker and no such complex flame dynamics is ob-

served. The numerical flame thickness is consistent with 1D laminar counterflow diusion

flames at strain rates comparable to the velocity gradient at injection that have a thick-

ness ranging from = 80 m to = 30 m between a = 19 103 s1 and a = 190 103 s1 .

Similarly, the numerical study of [Ribert et al. 2008] show that the flame thickness is

small, even at low strain values (for instance, = 200 m, with a = 2000 s1 , at 10 MPa)

which is in the line of the present numerical results and tends to indicate that the flame

should not be as thick as the splitter plate.

H2

O2

(a) (b)

(c) (d)

Figure 3.38: OH mass-fraction fields at four instants. Liquid oxygen and gaseous hydrogen

are injected below and above the step, respectively.

to go back to the measurement technique. In a high-pressure reacting environment, due to

the high Reynolds number, turbulent scales are smaller than at atmospheric pressure, and

Chapter 3. A DNS study of turbulent mixing and combustion in the

74 near-injector region of Liquid Rocket Engines

O2

H2

Figure 3.39: OH-PLIF images of the flame holding region. Liquid oxygen and gaseous

hydrogen are injected above and below the step, respectively (opposite arrangement of

Fig. 3.38). The OH distribution in the flame edge is shown on the standard color scale.

p = 6.3 MPa (fig. 5 of [Singla et al. 2007])

require an increased level of spatial resolution and data acquisition rate. Unfortunately,

optical diagnostics face several hurdles at high-pressures. The first one is light scattering

due to large density gradients, which can deviate light path and thus optical signal. The

second one is collisional quenching, which degrades the quality of PLIF. Due to the high

density of cryogenic fluids, the excited state of radical species induced by laser sheet can

relax to its equilibrium state without fluorescence emission, due to kinetic energy exchange

while molecules are colliding together. This results in a low signal-to-noise ratio.

PLIF is also subject to blurring eects caused by curvature of the turbulent structures

intercepted by the laser sheet, which is not infinitely thin. In [Singla et al. 2007], the

thickness of the laser beam is 0.5 mm, which is equal to the splitter plate height in the

present configuration.

Thus, to compare PLIF results with numerical results, the heat release rate should be

integrated over a 1h distance in the spanwise direction. As the present computation is

2D, instead of a line-of-sight spatial average, a time average is shown in Fig. 3.40. The

thickness of the time-averaged flame is now comparable to the splitter plate height, as in

the experiment. This suggests that the PLIF measurements do not show a visualization

of a cut through the flame front, but rather the flame brush due to spatial averaging in

the spanwise direction. The thin diusion flame located immediately behind the splitter

plate, is very thin on the numerical results and may be within the noise of the PLIF

signal. This could explain why the experiment seems to show a lifted flame, while the

simulation shows an attached flame. However, further experimental studies would be

needed to substantiate this claim.

3.4. Conclusions 75

Figure 3.40: Comparison between experimental signal of OH PLIF [Singla et al. 2007] at

transcritical conditions and time averaged heat release rate in the current simulation (the

numerical visualization is upside down to compare with experimental visualization)

3.4 Conclusions

Simulations of a splitter-plate configuration representative of an injector of a Liquid

Rocket Engine have been conducted. The dynamic and thermodynamic conditions are

chosen to be representative of a real engine under steady operation. Both non-reacting and

reacting configurations were computed, with a two-dimensional domain and full resolution

of turbulence and chemistry.

Vortex shedding behind the injector lip has been shown to play an important role in

the mixing of reactants, and is responsible for the formation of finger-like structures at

the surface of the oxygen jet, which exhibits both large and small-scale structures. The

Strouhal number of vortex shedding is St = 0.2, based on the convection speed of the

coherent structures and their wavelength. In the non-reacting case, 100 grid points are

sucient to discretize the flow in the wake of the splitter plate and to obtain converged

statistics.

In the reacting case, the large scale structures disappear in the presence of hot combus-

tion products between the oxygen and hydrogen streams, which results in a less intense

turbulent mixing that lowers the spreading angle of the oxygen jet. The flame is anchored

at the splitter plate and is separated into two main regions: a steady diusion flame be-

tween pure oxygen and a mixture of hydrogen diluted with combustion products, which

sticks to the splitter plate, and a turbulent diusion flame further downstream, containing

strained non-premixed flame elements and burning pockets of reactants. The Damkhler

number is suciently far from extinction so that the flame structure is similar to the

H2 /O2 non-premixed diusion flame manifold, with a small scatter induced by dilution

of the reservoirs by combustion products. This shows that one can legitimately use the

equilibrium assumption in a turbulent combustion model for such a flow configuration.

The comparison of the present flame visualizations and OH-PLIF images tends to

indicate that the flame thickness is actually much thiner than what is measured exper-

imentally. This might stems from the finite-thickness of the laser sheet that induces a

Chapter 3. A DNS study of turbulent mixing and combustion in the

76 near-injector region of Liquid Rocket Engines

Chapter 4

Large Eddy Simulations of a

Transcritical H2/O2 Jet Flame Issuing

from a Coaxial Injector, with and

without Inner Recess

4.1 Introduction

Most high-performance Liquid Rocket Engines (LRE) are equipped with coaxial injectors,

where a central dense jet is atomized by a high-speed outer jet, due to aerodynamic forces.

The operating principle of these coaxial injectors is the same as air-blast atomizers, which

are classical in aeronautical injection systems. As indicated by [Candel et al. 2006], sys-

tematic tests carried out on a wide variety of injection devices led to rapid adoption of

such configurations, which ensure a smooth ignition transient and a stable nominal opera-

tion. In the past 50 years, most design parameters have been adjusted without a detailed

understanding of flame dynamics, because of both limited experimental diagnostics and

numerical capabilities.

About twenty years ago, a research-test facility for high pressure combustion of cryo-

genic propellants was built at ONERA (France) and incrementally upgraded over the

years. Many experimental studies have been carried out in this facility, named Mas-

cotte [Habiballah et al. 1996,Candel et al. 1998,Vingert et al. 1998,Habiballah et al. 1998,

Haberzettl et al. 2000, Vingert et al. 2000, Pourouchottamane et al. 2001, CNES 2001,

Vingert et al. 2002]. See [Habiballah et al. 2006] for a detailed description of the test

bench, in its current version.

Taking advantage of the optical access to the combustion chamber, advanced laser

techniques (mainly Coherent Anti-stokes Raman Spectroscopy (CARS) and Planar Laser

Induced Fluorescence (PLIF)) and line-of-sight imaging (shadowgraphs and OH* emis-

sion) have allowed a precise monitoring of LOx/GH2 and LOx/LCH4 flame shapes and

lengths, as well as an identification of controlling factors. Table 3 in [Candel et al. 2006]

gives an overview of imaging studies conducted at Mascotte.

At supercritical pressure, the break-up of the LOx jet was shown to follow the fibrous

regime, depicted in [Chigier & Farago 1992], where disturbances with small wavelengths

develop at the LOx surface, due to the peeling induced by the high-speed outer jet. Two

key parameters were identified: the momentum-flux ratio J = H2 u2H2 /O2 u2O2 and the

recess length of the inner oxygen tube. Both an increase in J and in the inner recess

length provokes a thicker flame brush and a shorter flame.

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

78 Issuing from a Coaxial Injector, with and without Inner Recess

Above a critical value of the momentum-flux ratio, located around 10, combustion

eciency is greatly enhanced [Herding 1997].

The eects of the recess length have been studied in [Kendrick et al. 1999]. It was

found experimentally that for operating points with a low momentum-flux ratio (the so-

called C operating points), recessing the inner LOx tube induced a better combustion

eciency, whereas such enhancement was not clearly observed on operating points with

a high momentum-flux ratio (A operating points). A theoretical explanation has been

proposed: the presence of the flame inside the recessed injector creates a reduction in the

flow section of hydrogen, which results in an acceleration, increasing the momentum-flux

ratio. This, in turn, greatly improves combustion eciency if the J = 10 critical value is

attained.

Another experimental and theoretical study from [Juniper et al. 2001,Juniper & Can-

del 2003b], has shown that even in the cold flow case, recessing the inner injection tube

can trigger a wake-like absolute instability, which enhances far-field mixing and creates

large sinuous wavelengths at the surface of the LOx surface.

On the numerical side, most studies have been conducted with RANS, to validate

models against experimental results [Cheng & Farmer 2006, Poschner & Pfitzner 2009,

Demoulin et al. 2009, Cutrone et al. 2010, Matuszewski 2011, Pohl et al. 2011]. Validating

RANS models in the real-gas framework is crucial, since validated models can then be used

for parametric design optimization in LRE development cycles. However, RANS is not

able to capture unsteady features of the flow field which can have a great impact on the

prediction of combustion eciency, such as the wake-like absolute instability mentioned

above, which justifies the use of LES in subsequent sections.

Only a few numerical studies have used LES as a tool for detailed understanding of

flame dynamics inside LREs. For instance, [Masquelet et al. 2009] led a 2D-axisymmetric

simulation of a multiple-injector combustor, and focused on wall heat flux induced by

combustion. Transcritical LES of coaxial injectors have been conducted in [Schmitt

et al. 2009, Schmitt et al. 2010a] and [Matsuyama et al. 2006, Matsuyama et al. 2010],

where the flow complexity has been captured with great precision and good agreement

with numerical experiments. These studies have shown the potential of LES in the context

of LRE studies.

In [Schmitt 2009], the eects of the momentum-flux ratio increase between the A60

and C60 operating points were studied with LES, using the AVBP code, also used herein.

The increased combustion eciency in the A60 case was mainly attributed to an increased

level of turbulent velocity fluctuations throughout the flame length, induced by the higher

momentum-flux ratio. This shortens the dense core length by 20% as well as the flame

length by 50%. Thus it has been found that both the near-field mixing and the far-field

mixing are influenced by the momentum-flux ratio.

In the present chapter, the eects of the inner recess length on combustion charac-

teristics is studied with two LES simulations, one without recess, and one with a recess

length equal to one diameter of the LOx tube dO2 , at the C60 operating point.

The objective is first to verify if, in agreement with theoretical derivations, an increase

of momentum-flux ratio is indeed responsible for mixing enhancements. Then, a detailed

description of the reacting flow field will complement the available experimental results

4.2. Configuration and operating point 79

and provide more insight into turbulent combustion processes at stake inside a LRE.

4.2.1 The Mascotte facility

In its current version, the Mascotte test bench enables the study of LOx/GH2 , LOx/LH2

and LOx/LCH4 combustion at pressure ranging from 0.1 to 7 M P a. A square combustion

chamber, with movable lateral windows, can be used for optical access to the combustion

zone, as shown in Fig. 4.1. The combustion chamber is 400 mm long and the square

section has a 50 mm side length. A coaxial injector is fed-in with oxygen at a maximum

mass flow rate of 450 g/s, and a maximum hydrogen mass flow rate of 75 g/s. At the

outlet, a chocked nozzle enables the adjustment of the chamber pressure. In the numerical

simulations presented hereafter, this part is not included and pressure is imposed before

the converging part of the nozzle.

400 mm

Coaxial 50 mm

injector

Jet Flame

Figure 4.1: Square combustion chamber with optical access used in the Mascotte facility.

For the C60 operating point, the combustion chamber pressure is 6 MPa, and the mo-

mentum flux ratio is below the J = 10 critical value. More details about the injection

conditions is given in Sec. 4.3.2. The low momentum flux value of the C60 operating

point makes the recess length eects more important, which is suitable to understand

the basis mechanisms for combustion enhancement. The thermal power delivered by

combustion at the C60 operating point is 1.5 MW (= mO2 1+s s

h0f,H2 O ), which is represen-

tative of the power delivered by one of the 566 coaxial injectors of the Vulcain 2 engine

(= 1.5 109 /566 = 2.6 MW). Thus, understanding how the recess enhances combustion for

this lab-scale flame might provide useful guidelines for the design of LRE injectors.

Figure 4.2(a) shows the dimensions of the non-recessed coaxial injector. The lip height has

been increased from 0.3 mm in the experiments to 1.0 mm in the numerical simulations,

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

80 Issuing from a Coaxial Injector, with and without Inner Recess

to allow a sucient discretization of this flame stabilization zone and prevent numerical

stiness. If the oxygen flow is attached to the diverging part of the injector in the ex-

periments, then the oxygen velocity would decrease and the momentum-flux ratio at the

injection plane would be twice larger in the experiment than in the numerical simulation,

although still smaller than the J = 10 critical value (see Tab. 4.1). This geometrical mod-

ification could thus have an impact on the near-injector flame dynamics, but still allows

the study of the eects of recess. Moreover, a similar geometrical modification was done

in [Schmitt et al. 2009] and have yielded good qualitative agreement with experimental

results. The inner recess-length is shown on Fig. 4.2(b). It is the distance between the

exit of the inner oxygen tube and the exit of the outer hydrogen tube. In what follows,

NR and R will refer to the non-recessed and the recessed configurations, respectively.

(a) (b)

Figure 4.2: Geometry of the coaxial injectors: a) dimensions and b) recess length.

Using Eq. 3.5, the convection speed of coherent structures in the inner shear layer is

Uconv = 23 m/s. The characteristic convection time is: conv = h/Uconv = 43 s.

Mesh

Two dierent mesh resolutions have been used:

a first mesh, called h5, with 5 cells within the lip height h and a total of 2 million

nodes and 12 million tetrahedra, is used to compute the mean and RMS values for

the whole flow field.

a second mesh, called h10, with 10 cells within the lip height and a total of 21

million nodes and 120 million tetrahedra has then been used to check wether the

global hydrodynamic instability, that is observed experimentally, is triggered with

a finer mesh.

Figure 4.3 shows a cut of the h5 mesh, which is essentially composed of two regions: a

near-injector region with a constant spacing = h/5 and a progressive mesh coarsening

4.3. Numerical setup 81

following the opening of the hydrogen jet. Most of the grid points are placed in the near-

injector region because the dierences between the NR and R configurations presumably

originate from this region. The h10 mesh is a homogeneous refinement of the h5 mesh,

with characteristic lengths divided by 2 in each direction.

Figure 4.3: Cut of the h5 mesh, colored by = V 1/3 , with V the local volume of cells.

Most numerical results shown in the present chapter uses the h10 mesh. When the h5

mesh is used, it is explicitly noted in the text and the legends of figures.

CPU cost

Using the flame length L = 70 dO2 in Eq. 2.49, the hydrogen flow-through time is

Tf t,H2 = 10 ms and the oxygen flow through time is Tf t,H2 = 250 ms.

With the h5 mesh, the time step is dt = 3.3 108 s and the number of iterations needed

to simulate 30 Tf t,H2 ( 1 Tf t,O2 ) is N30,f t,H2 = 106 (see Eq. 2.50). Thus, the simulation

cost is approximately 50 103 CPU hours (see Eq. 2.51), using the eciency of AVBP on

the VARGAS supercomputer at Idris (Power 6 processors at 4.7 GHz) Ci,n = 70 s.

With the h10 mesh, the cost is 24 times greater and requires 800 103 CPU hours to

obtain converged statistics throughout the flame length. At the moment, only = 2 ms

have been simulated. Thus, the length on which statistics are converged is smaller than

70 dO2 :

uH 2

L = (4.1)

10

= 15 dO2

and only the statistics of the near-injector region will be analyzed with the h10 mesh.

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

82 Issuing from a Coaxial Injector, with and without Inner Recess

Numerical scheme

A two-step Taylor-Galerkin finite-element scheme is used, called TTG4A [Colin & Rudg-

yard 2000]. It is third order in space and time.

4.3.1 Models

Equation of State (EOS)

The Soave-Redlich-Kwong (SRK) EOS is chosen here, because it allows a better rep-

resentation of densities at low temperatures (far below the pseudo-boiling temperature)

than the Peng-Robinson (PR) EOS (see Fig. 2.3). Thus, both the mass flow rate and the

velocity of a transcritical injection are well represented using the SRK EOS. This would

not be the case with the PR EOS as, due to the over-estimation of density, the injection

velocity would be lowered to maintain the mass flow rate, possibly modifying the dynamic

behavior of the coaxial jets.

Molecular Diusion

As will be seen later on, the integral length scale is of the order of lt = h and the

velocity fluctuations are of the order of u = 70 m/s (= 0.3 uH2 ) (see Fig. 4.12). Using

the kinematic viscosity of the hydrogen stream and assuming a fully developed turbulent

flow, the Kolmogorov scale is = 0.3 106 m (see Eq. 3.7).

On the other hand, the mesh filter size is = 100 m ( = 200 m) for the h10 (h5)

mesh. Thus , so that molecular diusion is neglected in this chapter.

The turbulent combustion model that is used herein has been developed and validated

in [Schmitt et al. 2010a], where both an atmospheric H2 /air and a transcritical LOx/GCH4

jet flames have been convincingly compared to experimental data.

This model is based on the presumed beta function subgrid LES approach, including

heat release in the fast chemistry limit [Peters 2001].

In Chap. 3, it has been shown that, at the stabilization point of a transcritical

LOx/GH2 flame, the scalar dissipation rate is suciently far from the extinction value,

so that the flame structure is close to the non-premixed diusion flame manifold and the

equilibrium lines (see Figs. 3.35 and 3.7). Downstream of the stabilization point, scalar

dissipation rates are lowered by turbulent mixing, as exemplified in Fig. 3.18. Thus,

modeling combustion in the fast chemistry limit appears to be justified.

A single step reaction is assumed:

mH2 + s mO2 (1 + s)mH2 O (4.2)

with mk the mass of the k reactant and s the stoichiometric mass ratio (=8 for H2 /O2

combustion).

For H2 /O2 combustion considered herein, 3 species are transported: H2 , O2 and H2 O.

The mixture fraction is computed from the mass fractions of these species.

sYH2 YO2 + YO02

Z= , (4.3)

sYH02 + YO02

4.3. Numerical setup 83

For laminar flows, the Burke and Schumann solution [Burke & Schumann 1928] is

directly used, where species mass fractions are piecewise-linear functions of the mixture

fraction, as shown in Fig. 4.4. A source term is then computed for combustion products

to relax the transported species mass fractions Yk towards the equilibrium lines Yke :

Yk Yke

k = (4.4)

where is a relaxation time (a few acoustic time steps).

1

H

2

Y[]

O

0.5 2

H2O

0

0 zst

0.2 0.4 0.6 0.8 1

Mixture Fraction

Figure 4.4: Species mass fraction as a function of mixture fraction, in the infinitely fast

chemistry limit (Burke-Schumann solution).

by convolution of the Burke and Schmumann solution with the presumed-shape beta PDF

P , that depends on the filtered mixture fraction Z and on the subgrid-scale variance Z :

1

e

Yk (Z, Z ) = Yk (Z )PZ,

Z

(Z )dZ

(4.5)

0

The values of Y e

k (Z, Z ) are stored in a precomputed table that is accessed during the

LES computation. The model requires to solve the transport equation for Z, while an

[Pierce & Moin 1998, Peters 2001]:

algebraic expression is used to determine Z

Z 2

= C2 |grad(Z)| (4.6)

with C a model constant. In [Schmitt et al. 2010a], the influence of this constant was

shown to be small within the 0.1-0.5 range. Here, C is set to 0.05. Finally, the filtered

species source terms are:

Yk Ye

k = k

(4.7)

and the filtered heat-release rate is:

N

T = h0f,k k (4.8)

k=1

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

84 Issuing from a Coaxial Injector, with and without Inner Recess

Note that this model is able to reproduce fast-burning stabilized flames only. Induction

zones or dilution phenomena, as seen in Chap. 3, can not be reproduced.

Turbulent Viscosity

The subgrid-scale turbulence model is the WALE model, which is described in Sec. 2.3.2.

This model sets turbulent viscosity to zero in pure-shear regions, which allows the devel-

opment of coherent structures by shear instability and goes to 0 near walls. This is

particularly important to capture the laminar to turbulent transition of jets. Turbulent

viscosity is activated in regions with either large strain rates, large rotation rates, or both.

This model has been used in LES of supercritical and transcritical non-reacting nitro-

gen jets in [Schmitt et al. 2010b], as well as transcritical LOx/GCH4 reacting flow [Schmitt

et al. 2010a], in which numerical results have been favorably compared to experimental

results.

The pressure is imposed at 6 MPa, using NSCBC, before the converging nozzle, at the

outlet of the combustion chamber shown in Fig. 4.1. The main scales and non-dimensional

numbers characterizing the C60 operating point are summarized in Tab. 4.1. where R

O2 83 100 1190 10 0.2 103 0.5 1.2 1.8 105 0.01

H2 275 45 5.1 234 7.4 106 8.3 4.7 3.6 105 0.18

R Ru J E

230 23 2.3 2.2

Uconv [m/s] conv [s] Tf t,O2 [ms] Tf t,H2 [ms]

23 43 25 1.1

Table 4.1: Characteristic flow quantities for the C60 operating point

and R (defined in Eqs. 1.9 and 1.10) are the reduced temperature and pressure, respec-

tively. The oxygen flow-through time Tf t,O2 and the hydrogen flow-through time Tf t,H2 ,

are computed with L = 70 dO2 and U = U inj in Eq. 2.50.

Oxygen is injected under transcritical conditions (R < 1, R >1), whereas hydrogen

is supercritical (R > 1, R > 1). This results in a large density ratio R of 80 (defined

in Eq. 1.14).

The velocity ratio Ru (defined in Eq. 1.16) is large and induces fast-growing shear

instabilities. The Mach number is very low in the oxygen stream and rather small in the

GH2 stream, so that compressibility eects are small.

The mixture ratio E, defined in Eq. 1.6, is lower than the stoichiometric mass ra-

tio (s=8).

4.3. Numerical setup 85

Since the Reynolds number is very large, the flow inside the feeding lines is turbu-

lent. The Kraichnan/Celik synthetic turbulence method is used to inject velocity fluctu-

ations at the inlets of the simulation. This procedure was initially developed by [Kraich-

nan 1970, Smirnov et al. 2001] and has been adapted to compressible flows in [Guezennec

& Poinsot 2009]. The mean and RMS velocity profiles imposed at the inlets have been

determined by fitting 5th order polynomials to the results of a companion LES of a fully-

developed turbulent pipe flow at Re = 105 . The normalized velocity profiles are plotted

in Fig. 4.5. The polynomials for the mean axial velocity Cu and the RMS velocity fluctu-

ations in cylindrical coordinates CuRM S , Cur,RM S , Cu,RM S read:

Cu (yr ) = 30.21 yr6 + 70.68 yr5 62.39 yr4 + 25.48 yr3 4.921 yr2 + 0.3395 yr + 0.9951

CuRM S (yr ) = 289.9 yr6 + 724.1 yr5 678.8 yr4 + 296.8 yr3 57.82 yr2 + 4.657 yr + 0.9219

Cur,RM S (yr ) = 14.69 yr6 + 47.1 yr5 60.91 yr4 + 34.45 yr3 7.704 yr2 + 0.7724 yr + 0.9843

Cu,RM S (yr ) = 70.71 yr6 + 185.1 yr5 187.1 yr4 + 88.25 yr3 18.07 yr2 + 1.648 yr + 0.9685

(4.9)

where yr = (r rc )/R is a normalized distance from the injector wall, r is the distance

from the injector axis and R is the feeding line half-height. In the oxygen stream, rc = 0

and R = dO2 /2. In the hydrogen stream, rc = (ro,H2 + ri,H2 )/2, R = (ro,H2 ri,H2 )/2, ri,H2

and ro,H2 are the inner and outer radius of the H2 feeding line.

3

1

ui,RMS/ui,RMS

2 axial

c

u/uinj

radial

0.5

1 azimuthal

0 0

0 0.5 1 0 0.5 1

r/R [ ] r/R [ ]

(a) (b)

Figure 4.5: Turbulence injection profiles: a) mean axial velocity and b) Root Mean Square

velocity fluctuations. The superscript c refers to the centerline value.

The centerline mean axial velocity uinj is given in Tab. 4.1 and is determined from

the inlet mass flow rate. The centerline axial RMS velocities ucRM S are determined using

a 4% turbulent intensity, which is the value obtained in the companion pipe flow LES:

ucRM S

Itc

= inj (4.10)

u

Finally, the ratio between axial and radial or azimuthal centerline velocity fluctuations is

set to 0.65, which is the value obtained in the turbulent pipe flow LES.

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

86 Issuing from a Coaxial Injector, with and without Inner Recess

Initial Solution

The combustion chamber is initially filled with H2 O at rest and at T = Tadiab (Tadiab =

2200 K for the mixture ratio indicated in Tab. 4.1) and P = 6 MPa. Then H2 and O2 are

progressively injected into the chamber. The reactants mix and burn when they reach the

lip of the injector. The simulation is first run during 1 Tf t,O2 , which is the time needed

for the oxygen jet to settle in the combustion chamber, and allows the domain-averaged

quantities (mass fluxes, pressure, resolved kinetic energy, etc.) to reach a steady-state.

The averaging of the flow is then started.

This procedure is only used for the h5 mesh. An established flow field from the h5

mesh is interpolated on the h10 mesh, and is used as an initial solution. The averaging

of the flow is started directly after interpolation, since the flow field adapts rapidly to the

increased resolution.

4.4. Results 87

4.4 Results

First, the reference solution without recess is studied and validated against experimental

results. The recessed configuration is then studied.

First, instantaneous results are shown, to qualitatively describe the flow features. Then,

time-averaged quantities are compared to experimental data.

Fig. 4.6 shows cuts of instantaneous temperature and velocity fields. The flame is located

between the high-speed outer hydrogen jet and the low speed central oxygen jet. There

are essentially two regions in the flow field:

1. the near-injector region, in which the flame expands and pushes the hydrogen jet

away from the axis of the oxygen jet. Vortical structures grow while convected

downstream, as the hydrogen jet evolves towards fully-developed turbulence.

2. the far-field region, where vortical structures growth is prevented by the presence

of the chamber walls and where the flame terminates.

1 2

(a)

1 2

(b)

Figure 4.6: Instantaneous visualization of the reacting flow: a) temperature and b) axial

velocity fields.

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

88 Issuing from a Coaxial Injector, with and without Inner Recess

Due to the limited extent of the observation windows on the sides of the combustion

chamber (see Fig. 4.1), only one of the two regions could be observed for a given hot fire

test. Since in the second region, the flame expansion is hampered by the chamber walls,

most of the imaging studies have been conducted with the observation windows mounted

in front of the first region, where the flame expansion is driven by the injection conditions.

Thus, in subsection sections, we will essentially focus on this first region.

A first qualitative comparison between the instantaneous numerical results and the

experimental data presented in [Juniper 2001] is shown in Fig. 4.7. An OH field is

compared to an iso-surface of temperature (T=1500 K) since they both represent the

flame location. The flame is largely wrinkled in Fig. 4.7(b) and the visible wavelengths

of the perturbations at the flame surface increase with axial distance, as the turbulent

structures grow. The flame expansion appears to be retrieved in the numerical results.

A shadowgraph is compared to the mixture fraction field since both of them locate the

edges of the jets. The jets bear the same characteristics in the numerical simulation and in

the experiment: the hydrogen jet rapidly transitions towards turbulence while the oxygen

jet is more steady and largely penetrates the combustion chamber. Disturbances at the

surface of the oxygen jet develop because of the turbulent motions.

Figure 4.8(a) shows a cut of an instantaneous velocity field in the near-injector re-

gion. Coherent structures develop in the inner and outer shear layers, due to the Kelvin-

Helmholtz instability, which is qualitatively similar to what has been observed in the

DNS studies of Chap. 3 (see Fig. 3.8). The two shear layers then merge and the hydrogen

jet rapidly transitions towards developed turbulence, while the dense oxygen jet is very

stable and is convected along the axis of the injector. The flame is located in the inner

shear layer and is wrinkled by coherent structures and turbulence, as shown by a cut of

an instantaneous temperature field in Fig. 4.8(b).

Figure 4.9 shows a comparison between instantaneous experimental and numerical re-

sults, showing the exit of the injector. Although a good qualitative agreement is obtained,

the visual transition length D, needed for the vortices to develop after the injection plane,

seams slightly over-predicted.

4.4. Results 89

(a)

(b)

(c)

(d)

Figure 4.7: Qualitative comparison between instantaneous experimental ((a) and (c))

and numerical ((b) and (d)) visualizations of the reacting flow: (a) OH emission (b)

T = 1500 K iso-surface (c) shadowgraph (d) mixture fraction between 0 (black) and 1

(white).

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

90 Issuing from a Coaxial Injector, with and without Inner Recess

Developed turbulence

Coherent

Structures

(a)

(b)

4.4. Results 91

D D

(a) (b)

D D

(c) (d)

Figure 4.9: Qualitative comparison between instantaneous experimental ((a) and (c)) and

numerical ((b) and (d)) visualizations of the near-injector region of the reacting flow: (a)

OH emission (b) T = 1500 K iso-surface (c) shadowgraph (d) mixture fraction (black=0;

white=1).

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

92 Issuing from a Coaxial Injector, with and without Inner Recess

The objectives of this section are two fold. First, the comparison of time-averaged numer-

ical and experimental results serves as a validation. Then, the comparison of numerical

results obtained with the h5 and the h10 meshes allows to study the mesh convergence.

Figure 4.10 shows a cut of the average velocity magnitude (white=0 m/s; black=200 m/s)

with superimposed streamlines in black and density iso-contours in grey (=100, 500,

1000 kg/m3 ) obtained with the h5 mesh. A corner and a central recirculation zone are

generated by the impingement of the outer hydrogen jet on the chamber walls.

Corner Recirculation Central Recirculation

Zone Zone

Figure 4.10: Cut of the average velocity magnitude (white = 0 m/s; black = 200 m/s)

with superimposed streamlines in black and density iso-contours in grey (=100, 500,

1000 kg/m3 ), obtained with the h5 mesh.

The fields of mean temperature are shown in Figs. 4.11(b) and 4.11(c), for the h5

and h10 meshes and are compared to the Abel-transformed OH emission of Fig. 4.11(a).

The overall flame shape is correctly captured by both meshes, which tends to indicate

that mesh convergence is already attained with the h5 mesh, for the NR configuration.

There are three distinct zones in the flame:

for x < 2dO2 , the flame is largely stretched by developing coherent structures in the

inner shear layer, and heat release is intense in this narrow region.

for 2dO2 < x < 20dO2 , a flame brush develops with turbulence.

for x = 20dO2 , because of the recirculation zones induced by the impingement of the

hydrogen jet on the chamber walls (see Fig. 4.10) the flame expansion increases.

Figure 4.12 shows a cut of the RMS fluctuations of the axial velocity. The initial growth

of the shear layers due to the formation of coherent structures is clearly observed, as well

as vortex breakdown (local peak of RMS velocities uRM S 70m/s at x 2dO2 ). In

the region of developed turbulence, the fluctuation levels slowly decrease as the turbulent

structures grow. It is noteworthy that turbulence mostly develops outside the dense

oxygen jet, in which the velocity fluctuations are very small. The density ratio between

the oxygen and hydrogen jets clearly limits the turbulent mixing of the two reactants,

4.4. Results 93

which is consistent with the DNS studies of Chap. 3 and with [Okongo & Bellan 2002b].

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

94 Issuing from a Coaxial Injector, with and without Inner Recess

(a)

(b)

(c)

(b) mean temperature field with the h5 mesh, (c) mean temperature field with the h10

mesh (white=80 K; black=3200 K).

4.4. Results 95

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

96 Issuing from a Coaxial Injector, with and without Inner Recess

CARS measurements

In [Habiballah et al. 2006] and [Zurbach 2006], temperature measurements have been

performed using Coherent Anti-Stokes Raman Spectroscopy (CARS), based on the spec-

tral signature of hydrogen. The validation rate of these CARS measurements depends on

the presence of hydrogen in the probe volume. Thus, the temperature measured by CARS

is not exactly the time-averaged temperature, but a conditional time-averaged tempera-

ture T , which can be defined as the mean temperature given that the mass fraction of

hydrogen YH2 is above a certain threshold :

obtained from 220 instantaneous temperature fields (with the h5 mesh), with varied

between 0 and 0.5, over a 12 ms period ( 10 Tf t,H2 ). The CARS mean temperature is

obtained from 225 samples over a run of 15 s. The results are plotted on Fig. 4.13. The

conditional mean temperature T is decreasing with , since hydrogen is in excess in the

combustion chamber and cools down combustion products.

From Fig. 4.13(a), it is clear that the probe lines at y = 4 mm and x = 50 mm cross

the flame front, whereas the corresponding temperatures obtained by CARS (the circles

in Figs. 4.13(b) and 4.13(d), respectively) do not seem to indicate the flame presence.

With = 0 (time-averaged temperature), a peak in the temperature profile is indeed

observed at the flame location. With = 0.3, the peak temperature is not observed

anymore because of hydrogen dilution, and a good agreement with experimental data is

obtained, which seems to indicate that the temperature measured by CARS is indeed

a conditional temperature. The agreement between the conditional mean temperatures

and the experimental data for the other probe lines, at x = 15 mm on Fig. 4.13(c) and

x = 100 mm on Fig. 4.13(e) is less conclusive, although the shapes of the T profiles

qualitatively follow the experimental trends.

4.4. Results 97

x = 15 mm x = 50 mm x = 100 mm

y = 4 mm

(a)

_=0

2000 2000

_=0

1500 1500

T [K]

T [K]

500 500

_ = 0.5 _ = 0.5

0 0

0 0.05 0.1 0.15 0.2 0.25 0 0.005 0.01 0.015 0.02 0.025

x [m] y [m]

(b) (c)

2500

_=0

2000 2000 _=0

1500 1500

T [K]

T [K]

1000 1000

_ = 0.3

500 500

_ = 0.5

0 0

0 0.005 0.01 0.015 0.02 0.025 0 0.005 0.01 0.015 0.02 0.025

y [m] y [m]

(d) (e)

tional temperatures T , defined in Eq. 4.11. : CARS measurements from [Habiballah

et al. 2006] and [Zurbach 2006]. (a) positions of the cuts (b) y = 4 mm, (c) x = 15 mm,

(d) x = 50 mm, (e) x = 100 mm.

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

98 Issuing from a Coaxial Injector, with and without Inner Recess

Now that the flow field of the reference solution without recess has been characterized

and validated against experimental data, the recessed configuration can be analyzed.

Figure 4.14 shows an instantaneous iso-surface of temperature (=1500 K) and a cut of

mixture fraction in the near-injector region of the R configuration. Coherent structures

develop first in the recessed part of the inner shear layer and disturb the outer shear layer

immediately at the injection plane. This provokes an early destabilization of the outer

shear layer and a greater opening of the hydrogen jet.

(a) (b)

(a) iso-surface of temperature (=1500 K) and (b) mixture fraction field.

the mixture fraction field in Figure 4.15. Although not as evidently as in the shadow-

graph, large wavelengths are observable at the surface of the oxygen jet, whereas they are

essentially absent from the NR configuration (see Fig. 4.7(d)).

4.4. Results 99

(a)

(b)

(a) experimental shadowgraph and (b) a mixture fraction field between 0 (black) and 1

(white).

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

100 Issuing from a Coaxial Injector, with and without Inner Recess

Figure 4.16 shows a comparison between time-averaged experimental and numerical re-

sults, in the near-injector region, for both the NR and R configurations. The recess length

eects on the flow field in the near-injector region are qualitatively captured. In both the

simulation and the experiment, the recess

decreases the visual potential core length D of the outer hydrogen jet and

The flame expansion is lower in the simulation than in the experiment. This might

indicate that the flame brush is not well predicted in the near-field region, or that the

mean temperature field do not directly correspond to the Abel-transformed OH emission.

tion, the local oxygen consumption rate is integrated in a small control volume, positioned

at a varying distance x from the injector. The control volume is made of a slice perpen-

dicular to the axis of the injector, that is swept on a distance equal to 1 dO2 , as shown

in Fig. 4.17(a). The integrated consumption rate of oxygen O2 and the cumulated con-

sumption rate of oxygen I O2 read:

O2 (x) = O2 dV (4.12)

V (x)

x

I O2 (x) = O2 (x )dx , (4.13)

0

and are plotted on Figs. 4.17(b) and 4.17(c). In Fig. 4.17(c), the cumulated consumption

rate of oxygen is normalized by I O2 ,max = I O2 (xmax ), with xmax the maximum axial

distance from the injector, in the simulation. Between x/dO2 = 0 and x/dO2 = 2, the con-

sumption rate of oxygen increases very rapidly in both configurations, which corresponds

to the initial roll-up of the flame front by coherent structures. At x/dO2 = 0, a larger

amount of oxygen is consumed in the R configurations because coherent structures devel-

ops earlier in the R configuration than in the NR configuration, as shown in Figs. 4.9(d)

and 4.14(b), for instance. Between x/dO2 = 4 and x/dO2 = 8, the integrated consumption

rate of oxygen is locally larger in the NR configuration than in the R configuration, which

might come from a more intense vortex breakdown in the NR case. However, the oxygen

consumption rate is overall larger in the R configuration, as indicated on the cumulated

consumption rate of oxygen, on Fig. 4.17(c). Finally, the local consumption rate of oxy-

gen slowly vanishes at the axial positions further downstream, as oxygen is depleted. It

is clear from Fig. 4.17(c) that combustion eciency is globally increased by the recess of

the oxygen tube.

4.4. Results 101

D D

(a) (b)

D D

(c) (d)

(a) and (b) are experimental shadowgraphs and Abel-transformed OH emissions, (c) and

(d) are mixture fraction fields (black=0; white=1) and temperature fields (black=1000 K;

yellow=3000 K).

Chapter 4. Large Eddy Simulations of a Transcritical H2 /O2 Jet Flame

102 Issuing from a Coaxial Injector, with and without Inner Recess

1 dO 2

(a)

0.01

NR

O [kg/s]

R

0.005

2

0

0 20x/d [ ] 40 60

O

2

(b)

1

,max

2

NR

IO / IO

0.5 R

2

0

0 20 x/d [ ] 40 60

O

2

(c)

Figure 4.17: (a) Definition and (b) distribution of the integrated consumption rate of

oxygen O2 . (c) Normalized and cumulated consumption rate of oxygen I O2 /I O2 ,max

(defined in Eq. 4.13)

4.5. Conclusions 103

Following the theoretical derivations of [Kendrick et al. 1999], the increase of momentum-

flux ratio could provide an explanation for the enhancement of combustion eciency in

the R configuration. The local evolution of the momentum-flux ratio is thus plotted on

Fig. 4.18(a), and the local velocity ratio is plotted on Fig. 4.18(b). Local quantities

are obtained by taking the value at the center of each stream, at a given axial position.

Although the velocity ratio and the momentum-flux ratio are slightly increased at the

injection plane in the R configuration, the critical J = 10 value is not crossed and is thus

presumably not responsible for the combustion eciency enhancement in the simulations.

1.5

20

NR NR

1

R R

J[]

Ru [ ]

10

0.5

0 0

0 5 10 15 20 0 5 10 15 20

x/d []

O

2

(a) (b)

Figure 4.18: Axial evolution of (a) the momentum-flux ratio and (b) the velocity ratio.

4.5 Conclusions

Large Eddy Simulations have been conducted to study the eect of the recess of the inner

oxygen tube on the combustion eciency of a coaxial injector. First, the reference solution

without recess have been validated against experimental data and have allowed a precise

determination of the near-injector flame dynamics. Coherent structures develop in the

inner and outer shear layers due to the Kelvin-Helmholtz instability. The outer hydro-

gen jet rapidly transitions towards turbulence whereas the oxygen jet penetrates deeply

into the combustion chamber, because of the stabilizing eect of the large density ratio.

The post-processing of the numerical results also tends to indicate that the temperature

profiles measured by Coherent Anti-stokes Raman Spectroscopy (CARS) are conditional

temperatures rather than time-averaged temperatures.

The enhancement of combustion eciency have been retrieved in the numerical simu-

lations of the recessed configuration. The eects of recess on the momentum-flux ratio is

limited in the numerical simulations, and the most discernible eect is the shorter transi-

tion distance of the hydrogen jets, caused by the early development of coherent structures

in the inner shear layer. This favors downstream mixing of hydrogen and oxygen and

result in a better combustion eciency.

Chapter 5

General Conclusions

The objective of the present work was to study the characteristics of reacting flows at

operating conditions and in configurations relevant to Liquid Rocket Engines (LREs),

with high-fidelity unsteady numerical simulations.

The first hurdle to overcome is the transport of transcritical density gradients, which

requires numerical stabilization. This numerical filtering requires special attention in the

real-gas framework because of the non-linearity of the equation of state, which can induce

spurious velocity disturbances in the computed flow field. The solution that has originally

been proposed in [Schmitt 2009], is based on a consistent thermodynamic treatment of

the numerical dissipation terms and the theoretical background of this method has been

reinforced here.

In Chap. 3, a Direct Numerical Study of turbulent mixing and combustion in the

near-injector region of Liquid Rocket Engines has been conducted, at an unprecedented

resolution. Vortex shedding behind the injector lip has been shown to play an important

role in the mixing of reactants, and is responsible for the formation of finger-like structures

at the surface of the oxygen jet. The Strouhal number of vortex shedding is St = 0.2,

based on the convection speed of the coherent structures and their wavelength. This

non-dimensional frequency might play an important role, if coupled with the eigen modes

of the injection lines or the combustion chamber. In the reacting case, the flame stays

attached to the injector rim by a steady-diusion flame between the pure oxygen stream

and a mixture of hydrogen diluted by a varying level of recirculated hot gases. Further

downstream, the diusion flame is wrinkled by vortex shedding and the forming finger-like

structures are split into pockets of reactants that increase the reacting surface. Although

the combustion modes are visually complex, the global flame structure stay close to the

H2/O2 non-premixed manifold, with a small scatter induced by dilution of the unsteady

reservoirs with combustion products.

In Chap. 4, two Large Eddy Simulations of a transcritical H2 /O2 jet flame issuing from

a coaxial injector, with and without inner recess have been conducted. The combustion

enhancement induced by the inner recess of the oxygen tube has been retrieved in the sim-

ulations. The recess triggers the early development of coherent structures in the confined

inner shear layer that induces a better turbulent mixing further downstream. This shows

that LES is a promising tool for predicting in advance the eects of design parameters

and might play an important role in the development of next-generation injectors.

Appendix A

Thermodynamic derivatives

A.1.1 From the EOS to the cubic polynomial

Multiplying Eq. 2.46 by the two denominators of the RHS gives:

P (v b) D = RT D (v b)

P Dv D (P b + RT ) + v b = 0 (A.1)

P Dv = P v 3 + d1 bv 2 + d2 b2 v

= P v 3 + P d1 bv 2 + P d2 b2 v (A.2)

P v 3 + (P d1 b en ) v 2 + P d2 b2 en d1 b + v en d2 b2 b = 0 (A.3)

a3 v 3 + a2 v 2 + a1 v + a0 = 0 (A.4)

with a0 = b ( + en d2 b)

a1 = P d 2 b2 e n d 1 b +

a2 = P d 1 b e n

a3 = P

NB : When using the perfect gas EOS, the coecients given in Eq. A.4 cannot be

used. Indeed, D = 1 in the perfect gas case, which totally changes the distribution of the

polynome coecients.

The Cardan method gives the root of any third order polynome, so one can solve Eq. 2.47

directly to get the molar volume v. Although the solution of the Cardan Method is well

known (see for instance [Polyanin & Manzhirov 2007]), the demonstration is recalled here:

Start from a third order polynome with real coecients ai

a3 x3 + a2 x2 + a1 x + a0 = 0 (A.5)

108 Appendix A. Thermodynamic derivatives

ai

x3 + b2 x2 + b1 x + b0 with bi = (A.6)

a3

Substitute x = y b2 /3 to eliminate the quadratic term

y 3 + py + q = 0 (A.7)

b22

with p = b1 (A.8)

3

3

b2 b1 b2

q = 2 + b0 (A.9)

3 3

Two new variables u and v are defined, so that:

y =u+v (A.10)

where v is NOT the molar volume here. As a new degree of freedom is introduced, a

relation between u and v must be introduced later. Inserting Eq. A.10 into Eq. A.9 gives:

u3 + 3uv (u + v) + v 3 + p (u + v) + q = 0

u3 + v 3 + (3uv + p) (u + v) + q = 0 (A.11)

Following Cardans idea, lets impose (3uv + p) = 0, in order to simplify Eq. A.11. This

condition has the following consequences:

p

(3uv + p) = 0 uv = (A.12)

3

p 3

u3 v 3 = (A.13)

3

Inserting Eq. A.12 into Eq. A.11 gives:

u3 + v 3 = q (A.14)

The sum and the product of u3 and v 3 are known using Eq. A.13 and Eq. A.14. Hence,

u3 and v 3 are the roots of the second order polynome

p 3

Z 2 + qZ = 0 (A.15)

3

(because (Z u3 )(Z v 3 ) = Z 2 (u3 + v 3 )Z + u3 v 3 ).

The discriminant of Eq. A.15 is

p 3

= q2 + 4 (A.16)

3

so that

q q

if 0 u = +3

and v =

3

(A.17)

2 2 2 2

q i q i

if < 0 u3 = + and v 3 = (A.18)

2 2 2 2

A.1. Getting the density from (P,T,Yi ) 109

As u and v are complex numbers, there are 3 solutions for u and v in Eq. A.17 and also

3 solutions for u and v in Eq. A.18.

1/3 2k

uk = u3 exp(i ) k = 0, 1, 2 (A.19)

3

For example, if > 0, Eq. A.17 implies

1/3

q 2 4

u1 = + or u2 = u1 exp(i ) or u3 = u1 exp(i ) (A.20)

2 2 3 3

1/3

q 2 4

v1 = or v2 = v1 exp(i ) or v3 = v1 exp(i ) (A.21)

2 2 3 3

p

uv = (A.23)

3

If > 0

Then only the main roots (u1 , v1 ) (which are expressed in Eqs. A.20 and A.21) simul-

taneously satisfy the constraints of Eq. A.22 and Eq. A.23. Hence, if > 0 there is only

one real root:

b2

X1 = u 1 + v 1 (A.24)

3

1/3 1/3

q q b2

X1 = + + (A.25)

2 2 2 2 3

If < 0 3

First, lets notice that = q 2 + 4 p3 < 0 implies p < 0.

Then, lets express u3 in Eq. A.18 under exponential form:

u3 = U3 exp(i) (A.26)

q 2 p 3

3

U3 = ||u || = = (A.27)

2 4 3

q p 3

= arccos Re(u3 )/||u3 || = arccos / (A.28)

2 3

3 1/3 1/3

u = U3 exp(i/3) (A.29)

p

= exp(i/3) (A.30)

3

110 Appendix A. Thermodynamic derivatives

p + 2k

uk = exp i

3 3

As y is a real number and is a sum of two complex numbers (y = u + v) then v is the

complex conjugate of u

y = u + u

. There are thus three real roots:

yk = uk + uk k = 0, 1, 2 (A.31)

= 2Re(uk ) k = 0, 1, 2 (A.32)

p + 2k

= 2 cos k = 0, 1, 2 (A.33)

3 3

Consequently, Eq. A.23 is satisfied

uk vk = uk uk = ||uk ||2 k = 0, 1, 2 (A.34)

p

= (A.35)

3

Finally, if < 0, the three real solutions of Eq. A.5 are:

p + 2k b2

Xk = 2 cos k = 0, 1, 2 (A.36)

3 3 3

q p 3

with = arccos / (A.37)

2 3

If = 0

Then the roots uk and vk are equal. The main roots read

q 1/3

u1 = v 1 = (A.38)

2

As = 0,

p 3

2

q +4 = 0

3

q 2 p 3

=

2 3

q 2/3 p

= (A.39)

2 3

. Thus q 2/3 p

2

u 1 v1 = u 1 = = (A.40)

2 3

and a first root is found:

y1 = u1 + v1 (A.41)

q 1/3

y1 = 2 (A.42)

2

A.1. Getting the density from (P,T,Yi ) 111

y 2 = u 2 + v 3 = u 3 + v2 (A.43)

= u2 + u2 (A.44)

= 2Re(u2 ) (A.45)

= 2u1 cos (2/3) (A.46)

= u1 (A.47)

q 1/3 b

2

X1 = 2 (A.48)

2 3

q 1/3 b

2

X2 = (A.49)

2 3

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